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

• ChemBase ID: 241622
• Molecular Formular: C9H7N3
• Molecular Mass: 157.17198
• Monoisotopic Mass: 157.06399724
• SMILES: n1cn(c2c1cc(C#N)cc2)C
• Canonical SMILES: N#Cc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C9H7N3/c1-12-6-11-8-4-7(5-10)2-3-9(8)12/h2-4,6H,1H3
• InChIKey: PJHYDBVFHHMVCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53484-13-2
• MDL Number: MFCD09027482
• PubChem SID: 164297532
• PubChem CID: 21217353

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.3373626
• Log P: 1.3392762
• Molar Refractivity: 45.5868 cm^3
• Polarizability: 18.258055 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2134869

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.112

Product Information

• Purity: 95%