1,2-dimethyl-1H-1,3-benzodiazole-5-carbonitrile

• ChemBase ID: 308929
• Molecular Formular: C10H9N3
• Molecular Mass: 171.19856
• Monoisotopic Mass: 171.0796473
• SMILES: n1c(n(c2c1cc(C#N)cc2)C)C
• Canonical SMILES: N#Cc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C10H9N3/c1-7-12-9-5-8(6-11)3-4-10(9)13(7)2/h3-5H,1-2H3
• InChIKey: HJYJGQHRYUADIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC Traditional name: 1,2-dimethyl-1,3-benzodiazole-5-carbonitrile
• Synonyms: 1,2-dimethyl-1H-benzimidazole-5-carbonitrile

Database IDs

• CAS Number: 80073-14-9
• MDL Number: MFCD09027483

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1058956
• LogD (pH = 7.4): 1.4550924
• Log P: 1.462341
• Molar Refractivity: 50.0275 cm^3
• Polarizability: 20.021835 Å^3
• Polar Surface Area: 41.61 Å^2