2-benzoyl-1-ethyl-1H-imidazole

• ChemBase ID: 310604
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1(C(=O)c2ccccc2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C(=O)c1ccccc1
• InChI: InChI=1S/C12H12N2O/c1-2-14-9-8-13-12(14)11(15)10-6-4-3-5-7-10/h3-9H,2H2,1H3
• InChIKey: PACKGQQUIGILDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-1-ethyl-1H-imidazole
• IUPAC Traditional name: 2-benzoyl-1-ethylimidazole
• Synonyms: (1-ethyl-1H-imidazol-2-yl)(phenyl)methanone

Database IDs

• CAS Number: 864231-66-3
• MDL Number: MFCD00498180

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2571323
• LogD (pH = 7.4): 2.2719648
• Log P: 2.2721577
• Molar Refractivity: 58.7108 cm^3
• Polarizability: 22.401672 Å^3
• Polar Surface Area: 34.89 Å^2