2-cyanobenzohydrazide

• ChemBase ID: 292957
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: NNC(=O)c1c(cccc1)C#N
• Canonical SMILES: NNC(=O)c1ccccc1C#N
• InChI: InChI=1S/C8H7N3O/c9-5-6-3-1-2-4-7(6)8(12)11-10/h1-4H,10H2,(H,11,12)
• InChIKey: TWJNQYPJQDRXPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyanobenzohydrazide
• IUPAC Traditional name: 2-cyanobenzohydrazide
• Synonyms: 2-Cyanobenzohydrazide

Database IDs

• CAS Number: 19731-00-1
• PubChem SID: 180678488
• PubChem CID: 55281732

CALCULATED PROPERTIES

• Acid pKa: 13.107076
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38278034
• LogD (pH = 7.4): 0.3834967
• Log P: 0.3835066
• Molar Refractivity: 45.3421 cm^3
• Polarizability: 16.427874 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%