2-(4-methylbenzoyl)-1H-imidazole

• ChemBase ID: 312379
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: c1(ncc[nH]1)C(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C11H10N2O/c1-8-2-4-9(5-3-8)10(14)11-12-6-7-13-11/h2-7H,1H3,(H,12,13)
• InChIKey: MWFUQWJSIBEMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylbenzoyl)-1H-imidazole
• IUPAC Traditional name: 2-(4-methylbenzoyl)-1H-imidazole
• Synonyms: 1H-imidazol-2-yl(4-methylphenyl)methanone

Database IDs

• CAS Number: 116997-22-9
• MDL Number: MFCD00956848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.183028
• LogD (pH = 7.4): 2.2038302
• Log P: 2.205095
• Molar Refractivity: 54.1067 cm^3
• Polarizability: 20.562508 Å^3
• Polar Surface Area: 45.75 Å^2