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

• ChemBase ID: 312319
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1(ncc[nH]1)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C11H10N2O2/c1-15-9-4-2-8(3-5-9)10(14)11-12-6-7-13-11/h2-7H,1H3,(H,12,13)
• InChIKey: IPWHMBBCSHYDJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 68090-12-0
• MDL Number: MFCD03076738

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5118647
• LogD (pH = 7.4): 1.5327421
• Log P: 1.5340024
• Molar Refractivity: 55.5287 cm^3
• Polarizability: 21.317928 Å^3
• Polar Surface Area: 54.98 Å^2