1-methyl-1H-1,3-benzodiazole-2-carbonitrile

• ChemBase ID: 309684
• Molecular Formular: C9H7N3
• Molecular Mass: 157.17198
• Monoisotopic Mass: 157.06399724
• SMILES: c1(nc2c(n1C)cccc2)C#N
• Canonical SMILES: N#Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C9H7N3/c1-12-8-5-3-2-4-7(8)11-9(12)6-10/h2-5H,1H3
• InChIKey: SDEGFWBPPCBOML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,3-benzodiazole-2-carbonitrile
• IUPAC Traditional name: 1-methyl-1,3-benzodiazole-2-carbonitrile
• Synonyms: 1-methyl-1H-benzimidazole-2-carbonitrile

Database IDs

• CAS Number: 5805-74-3
• MDL Number: MFCD00196767

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7168205
• LogD (pH = 7.4): 1.7168211
• Log P: 1.7168212
• Molar Refractivity: 45.064 cm^3
• Polarizability: 18.270483 Å^3
• Polar Surface Area: 41.61 Å^2