N-(2-bromophenyl)-2-cyanoacetamide

• ChemBase ID: 259784
• Molecular Formular: C9H7BrN2O
• Molecular Mass: 239.06868
• Monoisotopic Mass: 237.97417485
• SMILES: N(C(=O)CC#N)c1c(Br)cccc1
• Canonical SMILES: N#CCC(=O)Nc1ccccc1Br
• InChI: InChI=1S/C9H7BrN2O/c10-7-3-1-2-4-8(7)12-9(13)5-6-11/h1-4H,5H2,(H,12,13)
• InChIKey: IBHCCLKPASINHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromophenyl)-2-cyanoacetamide
• IUPAC Traditional name: N-(2-bromophenyl)-2-cyanoacetamide
• Synonyms: N-(2-bromophenyl)-2-cyanoacetamide

Database IDs

• MDL Number: MFCD03383383
• PubChem SID: 164315694
• PubChem CID: 4154641

CALCULATED PROPERTIES

• Acid pKa: 9.043624
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.929762
• LogD (pH = 7.4): 1.9201397
• Log P: 1.9298861
• Molar Refractivity: 53.8672 cm^3
• Polarizability: 19.779991 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 0.674

Product Information

• Purity: 95%