2-benzoyl-1-methyl-1H-imidazole

• ChemBase ID: 293820
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: O=C(c1nccn1C)c1ccccc1
• Canonical SMILES: Cn1ccnc1C(=O)c1ccccc1
• InChI: InChI=1S/C11H10N2O/c1-13-8-7-12-11(13)10(14)9-5-3-2-4-6-9/h2-8H,1H3
• InChIKey: JPCBFNIZUIYWIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-1-methyl-1H-imidazole
• IUPAC Traditional name: 2-benzoyl-1-methylimidazole
• Synonyms: (1-Methyl-1H-imidazol-2-yl)(phenyl)methanone

Database IDs

• CAS Number: 30148-17-5
• PubChem SID: 180679351
• PubChem CID: 12325240

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8994292
• LogD (pH = 7.4): 1.915145
• Log P: 1.9153498
• Molar Refractivity: 53.9622 cm^3
• Polarizability: 20.558592 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%