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Showing Compound 1-(2,3-Dihydro-1H-pyrrolizin-5-yl)-2-propen-1-one (FDB019710)

Record Information
Version1.0
Creation date2010-04-08 22:14:32 UTC
Update date2015-07-21 06:37:59 UTC
Primary IDFDB019710
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-(2,3-Dihydro-1H-pyrrolizin-5-yl)-2-propen-1-one
Description1-(2,3-Dihydro-1H-pyrrolizin-5-yl)-2-propen-1-one, also known as 5-acryloyl-2,3-dihydro-1H-pyrrolizine, belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring. Based on a literature review very few articles have been published on 1-(2,3-Dihydro-1H-pyrrolizin-5-yl)-2-propen-1-one.
CAS Number97073-00-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.97 g/LALOGPS
logP1.41ALOGPS
logP1.76ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)17.65ChemAxon
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.58 m³·mol⁻¹ChemAxon
Polarizability17.95 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H11NO
IUPAC name1-(2,3-dihydro-1H-pyrrolizin-5-yl)prop-2-en-1-one
InChI IdentifierInChI=1S/C10H11NO/c1-2-10(12)9-6-5-8-4-3-7-11(8)9/h2,5-6H,1,3-4,7H2
InChI KeyWDGGKRGJJOBJCZ-UHFFFAOYSA-N
Isomeric SMILESC=CC(=O)C1=CC=C2CCCN12
Average Molecular Weight161.2004
Monoisotopic Molecular Weight161.084063979
Classification
Description Belongs to the class of organic compounds known as pyrrolizines. Pyrrolizines are compounds containing a pyrrolizine moiety, which consists of a pyrrole ring fused to a pyrrolidine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolizines
Sub ClassNot Available
Direct ParentPyrrolizines
Alternative Parents
Substituents
  • Pyrrolizine
  • Aryl ketone
  • Substituted pyrrole
  • Acryloyl-group
  • Enone
  • Pyrrole
  • Heteroaromatic compound
  • Alpha,beta-unsaturated ketone
  • Ketone
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-(2,3-Dihydro-1H-pyrrolizin-5-yl)-2-propen-1-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a59-9800000000-8aad96bbbde80bcad1d8Spectrum
Predicted GC-MS1-(2,3-Dihydro-1H-pyrrolizin-5-yl)-2-propen-1-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-4491a3fa92ff87d46b1d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-1900000000-1021c564e481b91c6e772017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-4900000000-aeb2b2ada290739f61242017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-4a622a71519876508a1c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-785e23780be58524a36d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-7900000000-dddeaef1920b06bdbc452017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-ed9bfd66c165ba60f1052021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-6f6f62d602c5e17b05a12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0frx-9600000000-8d07e59401fa29890f612021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-cb0198a79485a4a5943b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a59-1900000000-a7ad6d244d9036a8e17b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066u-9100000000-e0274a6e14379713a09c2021-09-25View Spectrum
NMRNot Available
ChemSpider ID30777400
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID86127308
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40028
CRC / DFC (Dictionary of Food Compounds) IDMCQ17-Z:MCQ17-Z
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference