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

• ChemBase ID: 309015
• Molecular Formular: C9H7N3
• Molecular Mass: 157.17198
• Monoisotopic Mass: 157.06399724
• SMILES: n1c([nH]c2c1cc(C#N)cc2)C
• Canonical SMILES: N#Cc1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C9H7N3/c1-6-11-8-3-2-7(5-10)4-9(8)12-6/h2-4H,1H3,(H,11,12)
• InChIKey: QPFHANMJUAOJKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1H-1,3-benzodiazole-5-carbonitrile
• IUPAC Traditional name: 2-methyl-1H-1,3-benzodiazole-5-carbonitrile
• Synonyms: 2-METHYLBENZIMIDAZOLE-5-CARBONITRILE; 2-methyl-1H-benzimidazole-5-carbonitrile

Database IDs

• CAS Number: 92443-13-5
• MDL Number: MFCD09836382

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80764776
• LogD (pH = 7.4): 1.2288487
• Log P: 1.2386649
• Molar Refractivity: 45.1308 cm^3
• Polarizability: 18.259108 Å^3
• Polar Surface Area: 52.47 Å^2
• Acid pKa: 12.376371
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%