2-bromo-2-cyanoacetamide

• ChemBase ID: 259232
• Molecular Formular: C3H3BrN2O
• Molecular Mass: 162.97272
• Monoisotopic Mass: 161.94287473
• SMILES: C(=O)(C(C#N)Br)N
• Canonical SMILES: NC(=O)C(C#N)Br
• InChI: InChI=1S/C3H3BrN2O/c4-2(1-5)3(6)7/h2H,(H2,6,7)
• InChIKey: ABBGMXMPOCXVNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-cyanoacetamide
• IUPAC Traditional name: 2-bromo-2-cyanoacetamide
• Synonyms: 2-bromo-2-cyanoacetamide

Database IDs

• CAS Number: 1113-55-9
• MDL Number: MFCD00182605
• PubChem SID: 164315142
• PubChem CID: 263631

CALCULATED PROPERTIES

• Acid pKa: 6.8397355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23855115
• LogD (pH = 7.4): -0.024756428
• Log P: -0.25518236
• Molar Refractivity: 27.162 cm^3
• Polarizability: 10.472775 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.035

Product Information

• Purity: 95%