2-(3-bromobenzoyl)-1-methyl-1H-imidazole

• ChemBase ID: 310899
• Molecular Formular: C11H9BrN2O
• Molecular Mass: 265.10596
• Monoisotopic Mass: 263.98982492
• SMILES: c1(C(=O)c2cc(Br)ccc2)n(ccn1)C
• Canonical SMILES: Brc1cccc(c1)C(=O)c1nccn1C
• InChI: InChI=1S/C11H9BrN2O/c1-14-6-5-13-11(14)10(15)8-3-2-4-9(12)7-8/h2-7H,1H3
• InChIKey: YLPFQQZJYHNTLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromobenzoyl)-1-methyl-1H-imidazole
• IUPAC Traditional name: 2-(3-bromobenzoyl)-1-methylimidazole
• Synonyms: (3-bromophenyl)(1-methyl-1H-imidazol-2-yl)methanone

Database IDs

• CAS Number: 300849-76-7
• MDL Number: MFCD00792019

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6682596
• LogD (pH = 7.4): 2.6838987
• Log P: 2.6841023
• Molar Refractivity: 61.585 cm^3
• Polarizability: 23.355066 Å^3
• Polar Surface Area: 34.89 Å^2