2-methyl-1-(4-nitrophenyl)-1H-imidazole

• ChemBase ID: 66474
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1(nccn1c1ccc(cc1)[N+](=O)[O-])C
• Canonical SMILES: Cc1nccn1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H9N3O2/c1-8-11-6-7-12(8)9-2-4-10(5-3-9)13(14)15/h2-7H,1H3
• InChIKey: GSDHPOQTEXEBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(4-nitrophenyl)-1H-imidazole
• IUPAC Traditional name: 2-methyl-1-(4-nitrophenyl)imidazole
• Synonyms: 2-Methyl-1-(4-nitrophenyl)-1H-imidazole

Database IDs

• CAS Number: 73225-15-7
• MDL Number: MFCD06797789
• PubChem SID: 162032212
• PubChem CID: 10013118

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.39935514
• LogD (pH = 7.4): 1.3574206
• Log P: 1.4973
• Molar Refractivity: 64.7676 cm^3
• Polarizability: 21.041971 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%