Record Information
Version1.0
Creation date2010-04-08 22:10:33 UTC
Update date2015-07-20 22:56:25 UTC
Primary IDFDB013134
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,2-Dibromo-2-cyanoacetamide
DescriptionAntimicrobial agent used in sugar mills
CAS Number10222-01-2
Structure
Thumb
Synonyms
SynonymSource
2, 2-Dibromo-2-carbamoylacetonitrileHMDB
2,2-Dibromo-2-carbamoylacetonitrileHMDB
2,2-Dibromo-2-cyano-acetamideHMDB
2,2-Dibromo-2-cyanoacetamide, 9ciHMDB
2,2-Dibromo-3-nitrilopropionamideHMDB
2-Cyano-2,2-dibromo-acetamideHMDB
DbnpaHMDB
Dibromocyano acetic acid amideHMDB
DibromocyanoacetamideHMDB
XD-7287l AntimicrobialHMDB
2,2-Dibromo-2-cyanoethanimidateGenerator
2,2-Dibromo-2-cyanoacetamide, 9CIdb_source
Acetamide, 2-cyano-2,2-dibromo-biospider
Acetamide, 2,2-dibromo-2-cyano-biospider
Predicted Properties
PropertyValueSource
Water Solubility3.29 g/LALOGPS
logP0.64ALOGPS
logP0.24ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)4.44ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.88 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.38 m³·mol⁻¹ChemAxon
Polarizability13.64 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC3H2Br2N2O
IUPAC name2,2-dibromo-2-cyanoacetamide
InChI IdentifierInChI=1S/C3H2Br2N2O/c4-3(5,1-6)2(7)8/h(H2,7,8)
InChI KeyUUIVKBHZENILKB-UHFFFAOYSA-N
Isomeric SMILESNC(=O)C(Br)(Br)C#N
Average Molecular Weight241.869
Monoisotopic Molecular Weight239.85338799
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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentPrimary 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 14.90%; H 0.83%; Br 66.07%; N 11.58%; O 6.61%DFC
Melting PointMp 126°DFC
Boiling PointNot Available
Experimental Water SolubilityCase# 3056]
Experimental logPCase# 3056 (pH 9)]
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
ChemSpider ID23422
ChEMBL IDCHEMBL1878278
KEGG Compound IDNot Available
Pubchem Compound ID25059
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34616
CRC / DFC (Dictionary of Food Compounds) IDBFZ23-V:HOV51-H
EAFUS ID879
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET 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
FoodReference
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