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

• ChemBase ID: 228994
• Molecular Formular: C11H9N3O3
• Molecular Mass: 231.20746
• Monoisotopic Mass: 231.06439116
• SMILES: c1(C(=O)c2cc([N+](=O)[O-])ccc2)n(ccn1)C
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)C(=O)c1nccn1C
• InChI: InChI=1S/C11H9N3O3/c1-13-6-5-12-11(13)10(15)8-3-2-4-9(7-8)14(16)17/h2-7H,1H3
• InChIKey: CFHYMNXKRADXDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(3-nitrobenzoyl)-1H-imidazole
• IUPAC Traditional name: 1-methyl-2-(3-nitrobenzoyl)imidazole
• Synonyms: (1-Methyl-1H-imidazol-2-yl)-(3-nitro-phenyl)-methanone

Database IDs

• CAS Number: 32902-21-9
• MDL Number: MFCD01007019
• PubChem SID: 164284904
• PubChem CID: 5104025

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8395932
• LogD (pH = 7.4): 1.8551315
• Log P: 1.8553339
• Molar Refractivity: 61.2869 cm^3
• Polarizability: 22.470108 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.576

Product Information

• Purity: 95%