1-[(4-methylphenyl)methyl]-4-nitro-1H-imidazole

• ChemBase ID: 254504
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1([N+](=O)[O-])ncn(c1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Cn1cnc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H11N3O2/c1-9-2-4-10(5-3-9)6-13-7-11(12-8-13)14(15)16/h2-5,7-8H,6H2,1H3
• InChIKey: FODVRWXXURQQGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)methyl]-4-nitro-1H-imidazole
• IUPAC Traditional name: 1-[(4-methylphenyl)methyl]-4-nitroimidazole
• Synonyms: 1-(4-methylbenzyl)-4-nitro-1H-imidazole

Database IDs

• MDL Number: MFCD02029315
• PubChem SID: 164310414
• PubChem CID: 20711134

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8507876
• LogD (pH = 7.4): 2.850788
• Log P: 2.850788
• Molar Refractivity: 61.2015 cm^3
• Polarizability: 22.154055 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.131

Product Information

• Purity: 95%