2-(2-methyl-1H-imidazol-1-yl)benzonitrile

• ChemBase ID: 101428
• Molecular Formular: C11H9N3
• Molecular Mass: 183.20926
• Monoisotopic Mass: 183.0796473
• SMILES: n1(c(ncc1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1n1ccnc1C
• InChI: InChI=1S/C11H9N3/c1-9-13-6-7-14(9)11-5-3-2-4-10(11)8-12/h2-7H,1H3
• InChIKey: NCQQCFZREDABTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1H-imidazol-1-yl)benzonitrile
• IUPAC Traditional name: 2-(2-methylimidazol-1-yl)benzonitrile
• Synonyms: 2-(2-methyl-1H-imidazol-1-yl)benzonitrile

Database IDs

• CAS Number: 892502-27-1
• MDL Number: MFCD09065013
• PubChem SID: 162089210
• PubChem CID: 24229637

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.26416788
• LogD (pH = 7.4): 1.2214555
• Log P: 1.3587
• Molar Refractivity: 64.1687 cm^3
• Polarizability: 21.028587 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0

PROPERTIES

Product Information

• Purity: 97%