Showing Compound 2,2-Dibromo-2-cyanoacetamide (FDB013134)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:33 UTC

Update date

2015-07-20 22:56:25 UTC

Primary ID

FDB013134

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2,2-Dibromo-2-cyanoacetamide

Description

2,2-Dibromo-2-cyanoacetamide belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2. Based on a literature review a small amount of articles have been published on 2,2-Dibromo-2-cyanoacetamide.

CAS Number

10222-01-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2, 2-dibromo-2-Carbamoylacetonitrile	HMDB
2, 2-Dibromo-2-carbamoylacetonitrile	biospider
2,2-dibromo-2-Carbamoylacetonitrile	HMDB
2,2-Dibromo-2-carbamoylacetonitrile	biospider
2,2-dibromo-2-cyano-Acetamide	HMDB
2,2-Dibromo-2-cyano-acetamide	HMDB
2,2-dibromo-2-Cyanoacetamide, 9ci	HMDB
2,2-Dibromo-2-cyanoacetamide, 9CI	db_source
2,2-Dibromo-2-cyanoethanimidate	Generator
2,2-dibromo-3-Nitrilopropionamide	HMDB, MeSH

Showing 1 to 10 of 20 entries

Predicted Properties

Property	Value	Source
Water Solubility	3.29 g/L	ALOGPS
logP	0.64	ALOGPS
logP	0.24	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	4.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.88 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	35.38 m³·mol⁻¹	ChemAxon
Polarizability	13.64 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C3H2Br2N2O

IUPAC name

2,2-dibromo-2-cyanoacetamide

InChI Identifier

InChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8)

InChI Key

UUIVKBHZENILKB-UHFFFAOYSA-N

Isomeric SMILES

NC(=O)C(Br)(Br)C#N

Average Molecular Weight

241.869

Monoisotopic Molecular Weight

239.85338799

Classification

Description

Belongs to the class of organic compounds known as primary carboxylic acid amides. Primary carboxylic acid amides are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Primary carboxylic acid amides

Alternative Parents

Substituents

Primary carboxylic acid amide
Carbonitrile
Nitrile
Alkyl bromide
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Alkyl halide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Food

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Case# 3056 (pH 9)]
Experimental pKa	Not Available
Experimental Water Solubility	Case# 3056]
Isoelectric point	Not Available
Mass Composition	C 14.90%; H 0.83%; Br 66.07%; N 11.58%; O 6.61%	DFC
Melting Point	Mp 126°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2,2-Dibromo-2-cyanoacetamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0007-9730000000-3e9b962794008e79ac66	Spectrum
Predicted GC-MS	2,2-Dibromo-2-cyanoacetamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2,2-Dibromo-2-cyanoacetamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-f148161fd0888fa156c2	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0190000000-8934a94985cf8264c79a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006t-1980000000-f6e67546e4eb31e298a4	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1090000000-9d5ec19ff67f0a4910d1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9310000000-e9f71c841a85dd047d74	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-3e3bf475773aabd46e50	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0090000000-873360195b7d9e74563f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0090000000-52bc951032548146a869	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0910000000-54041c3de35ab2492f63	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-4caae72a4f1fdf2c34bf	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-5090000000-586b117b4a557e03f2d7	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-90726b17dc36e29c5299	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

23422

ChEMBL ID

CHEMBL1878278

KEGG Compound ID

Not Available

Pubchem Compound ID

25059

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34616

CRC / DFC (Dictionary of Food Compounds) ID

BFZ23-V:HOV51-H

EAFUS ID

879

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 2,2-Dibromo-2-cyanoacetamide (FDB013134)

Structure for FDB013134 (2,2-Dibromo-2-cyanoacetamide)