(E)-1H-1,3-benzodiazole-2-carbonimidoyl cyanide

• ChemBase ID: 113326
• Molecular Formular: C9H6N4O
• Molecular Mass: 186.17014
• Monoisotopic Mass: 186.05416083
• SMILES: c1(nc2c([nH]1)cccc2)/C(=N/O)/C#N
• Canonical SMILES: O/N=C(/c1nc2c([nH]1)cccc2)\C#N
• InChI: InChI=1S/C9H6N4O/c10-5-8(13-14)9-11-6-3-1-2-4-7(6)12-9/h1-4,14H,(H,11,12)/b13-8+
• InChIKey: ISXHVGIAEHZKKT-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-1H-1,3-benzodiazole-2-carbonimidoyl cyanide
• IUPAC Traditional name: (E)-1H-1,3-benzodiazole-2-carbonimidoyl cyanide
• Synonyms: (1H-Benzoimidazol-2-yl)-[(E)-hydroxyimino]-acetonitrile

Database IDs

• CAS Number: 63823-75-6
• MDL Number: MFCD00841115
• PubChem SID: 162097837
• PubChem CID: 5410188

CALCULATED PROPERTIES

• Acid pKa: 1.905482
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6861058
• LogD (pH = 7.4): 0.119470134
• Log P: 1.3883859
• Molar Refractivity: 49.4444 cm^3
• Polarizability: 19.579908 Å^3
• Polar Surface Area: 85.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.783

Product Information

• Purity: 95+%