2-(4-chloro-3-nitrobenzoyl)-1-methyl-1H-imidazole

• ChemBase ID: 263230
• Molecular Formular: C11H8ClN3O3
• Molecular Mass: 265.65252
• Monoisotopic Mass: 265.02541881
• SMILES: c1(C(=O)c2cc([N+](=O)[O-])c(cc2)Cl)n(ccn1)C
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)C(=O)c1nccn1C
• InChI: InChI=1S/C11H8ClN3O3/c1-14-5-4-13-11(14)10(16)7-2-3-8(12)9(6-7)15(17)18/h2-6H,1H3
• InChIKey: WOOSCGLSDAQSBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-3-nitrobenzoyl)-1-methyl-1H-imidazole
• IUPAC Traditional name: 2-(4-chloro-3-nitrobenzoyl)-1-methylimidazole
• Synonyms: 2-[(4-chloro-3-nitrophenyl)carbonyl]-1-methyl-1H-imidazole

Database IDs

• MDL Number: MFCD01006998
• PubChem SID: 164319140
• PubChem CID: 841899

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4436128
• LogD (pH = 7.4): 2.4591758
• Log P: 2.4593787
• Molar Refractivity: 66.0917 cm^3
• Polarizability: 24.44413 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.142

Product Information

• Purity: 95%