1-benzyl-5-bromo-2-methyl-4-nitro-1H-imidazole

• ChemBase ID: 113143
• Molecular Formular: C11H10BrN3O2
• Molecular Mass: 296.12
• Monoisotopic Mass: 294.99563858
• SMILES: c1(nc(n(c1Br)Cc1ccccc1)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1nc(n(c1Br)Cc1ccccc1)C
• InChI: InChI=1S/C11H10BrN3O2/c1-8-13-11(15(16)17)10(12)14(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: QYNZGJLWUKHLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-bromo-2-methyl-4-nitro-1H-imidazole
• IUPAC Traditional name: 1-benzyl-5-bromo-2-methyl-4-nitroimidazole
• Synonyms: 1-Benzyl-5-bromo-2-methyl-4-nitro-1H-imidazole

Database IDs

• MDL Number: MFCD00226912
• PubChem SID: 162097707
• PubChem CID: 759325

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9295394
• LogD (pH = 7.4): 2.9295394
• Log P: 2.9295394
• Molar Refractivity: 68.0058 cm^3
• Polarizability: 25.108015 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.693

Product Information

• Purity: 95+%