1-(2-methyl-6-nitrobenzoyl)-1H-imidazole

• ChemBase ID: 266689
• Molecular Formular: C11H9N3O3
• Molecular Mass: 231.20746
• Monoisotopic Mass: 231.06439116
• SMILES: c1(C(=O)n2cncc2)c([N+](=O)[O-])cccc1C
• Canonical SMILES: Cc1cccc(c1C(=O)n1ccnc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H9N3O3/c1-8-3-2-4-9(14(16)17)10(8)11(15)13-6-5-12-7-13/h2-7H,1H3
• InChIKey: FPNIIKJMFQHXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-6-nitrobenzoyl)-1H-imidazole
• IUPAC Traditional name: 1-(2-methyl-6-nitrobenzoyl)imidazole
• Synonyms: 1-[(2-methyl-6-nitrophenyl)carbonyl]-1H-imidazole

Database IDs

• MDL Number: MFCD16040032
• PubChem SID: 164322599
• PubChem CID: 47002794

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4814657
• LogD (pH = 7.4): 1.4821562
• Log P: 1.4821649
• Molar Refractivity: 61.3195 cm^3
• Polarizability: 22.29033 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.188

Product Information

• Purity: 95%