2,2-DIBROMO-3-NITRILOPROPIONAMIDE

General Information

Mainterm	2,2-DIBROMO-3-NITRILOPROPIONAMIDE
Doc Type	ASP
CAS Reg.No.(or other ID)	10222-01-2
Regnum	175.105 176.170 176.300 173.320

From www.fda.gov

2D Structure
CID	25059
IUPAC Name	2,2-dibromo-2-cyanoacetamide
InChI	InChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8)
InChI Key	UUIVKBHZENILKB-UHFFFAOYSA-N
Canonical SMILES	C(#N)C(C(=O)N)(Br)Br
Molecular Formula	C3H2Br2N2O
Wikipedia	2,2-dibromo-3-nitrilopropionamide

From Pubchem

Property Name	Property Value
Molecular Weight	241.87
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	156.0
CACTVS Substructure Key Fingerprint	A A A D c Q B D I A A A G A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A D g B Q A A A B i A A B g A A A A A B A A A A Y B A E Q E A A A A A A A A A A A A A E A A A A g g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	66.9
Monoisotopic Mass	239.853
Exact Mass	241.851
XLogP3	None
XLogP3-AA	0.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

From Pubchem

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Carboxylic acid derivatives
Intermediate Tree Nodes	Carboxylic acid amides
Direct Parent	Primary carboxylic acid amides
Alternative Parents	Organopnictogen compounds Organobromides Nitriles Hydrocarbon derivatives Organic oxides Alkyl bromides Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
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
Description	This compound belongs to the class of organic compounds known as primary carboxylic acid amides. These are compounds comprising primary carboxylic acid amide functional group, with the general structure RC(=O)NH2.

From ClassyFire