Showing Compound N-Nitroso-pyrrolidine (FDB008291)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:00 UTC

Update date

2020-02-24 19:10:52 UTC

Primary ID

FDB008291

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N-Nitroso-pyrrolidine

Description

N-Nitroso-pyrrolidine belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. N-Nitroso-pyrrolidine has been detected, but not quantified in, several different foods, such as green bell peppers (Capsicum annuum), orange bell peppers (Capsicum annuum), peppers (Capsicum annuum), red bell peppers (Capsicum annuum), and yellow bell peppers (Capsicum annuum). This could make N-nitroso-pyrrolidine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on N-Nitroso-pyrrolidine.

CAS Number

930-55-2

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
N-Nitrosopyrrolidine	MeSH
N Nitrosopyrrolidine	MeSH
1-Nitrosopyrrolidine	ChEMBL, HMDB
1-nitroso-Pyrrolidine	ChEMBL, HMDB
N-nitroso-1-Pyrrolidinamine	HMDB
nitroso-Pyrrolidine	HMDB
Nitrosopyrrolidine	HMDB
tetrahydro-N-nitroso-Pyrrole	HMDB
1-Nitroso-pyrrolidine	biospider
1-Pyrrolidinamine, N-nitroso-	biospider
N-Nitroso-1-pyrrolidinamine	HMDB
Nitroso-pyrrolidine	HMDB
Pyrrole, tetrahydro-N-nitroso-	biospider
Pyrrolidine, 1-nitroso-	biospider
Pyrrolidine, nitroso-	biospider
Tetrahydro-N-nitroso-pyrrole	HMDB

Predicted Properties

Property	Value	Source
Water Solubility	52.9 g/L	ALOGPS
logP	-0.07	ALOGPS
logP	0.44	ChemAxon
logS	-0.28	ALOGPS
pKa (Strongest Basic)	3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.67 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	27.59 m³·mol⁻¹	ChemAxon
Polarizability	10.02 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C4H8N2O

IUPAC name

1-nitrosopyrrolidine

InChI Identifier

InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2

InChI Key

WNYADZVDBIBLJJ-UHFFFAOYSA-N

Isomeric SMILES

O=NN1CCCC1

Average Molecular Weight

100.1191

Monoisotopic Molecular Weight

100.063662888

Classification

Description

Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Not Available

Direct Parent

Pyrrolidines

Alternative Parents

Substituents

Pyrrolidine
Organic n-nitroso compound
Organic nitroso compound
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

pyrrolidines (CHEBI:82362 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Environmental:

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Process

Industrial process:

Water disinfection

Role

Environmental role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 47.99%; H 8.05%; N 27.98%; O 15.98%	DFC
Melting Point	Not Available
Boiling Point	Bp 214°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	n20D 1.4900	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0f6x-9300000000-c9950fc76ef0705da573	2014-09-20	View Spectrum
Predicted GC-MS	N-Nitroso-pyrrolidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0g2c-9000000000-25d8797fa4ff751a2d70	Spectrum
Predicted GC-MS	N-Nitroso-pyrrolidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0udi-1900000000-85f43e28b348aeb93404	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0udi-1900000000-85f43e28b348aeb93404	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0udi-1900000000-85f43e28b348aeb93404	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0udi-3900000000-79fa9d8de9566bec999e	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0zfr-7900000000-0a674ea8d4b2d3f65b02	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0pb9-9500000000-98bb6cb1fe4c3f9a5bc7	2017-09-14	View Spectrum
MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-1900000000-84056e4af9b3004d1162	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0zfr-7900000000-fda6e8cba67fb1021878	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0pb9-9500000000-84c6d034657142a09d21	2021-09-20	View Spectrum
MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0udi-3900000000-e01767039cac569f296c	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-4f72e350127fc271c203	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001j-9000000000-370f605a1fa54cb29bff	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aor-9000000000-e5d77a59e81129df0a5c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-0b57691aff180313e37a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-67edf338cfba7b6ef1e3	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kb-9000000000-4c1cf43c5f1ce342a8ec	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-2900000000-954c68340e2ec5c96773	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-9400000000-b485c8519f27b43bd31e	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9000000000-c7530b5d976c4a448753	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-3900000000-9fcafc467833636e9b20	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-9600000000-6331dff30f7d5884aa62	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9000000000-080a502c75e912983699	2021-09-25	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 22.53 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum