1-(3-nitrophenyl)-1H-imidazole

• ChemBase ID: 54282
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1cncn1c1cccc(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)n1cncc1
• InChI: InChI=1S/C9H7N3O2/c13-12(14)9-3-1-2-8(6-9)11-5-4-10-7-11/h1-7H
• InChIKey: NUIYHMRBFZOEES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenyl)-1H-imidazole
• IUPAC Traditional name: 1-(3-nitrophenyl)imidazole
• Synonyms: 1-(3-Nitro-phenyl)-1H-imidazole

Database IDs

• MDL Number: MFCD01795847
• PubChem SID: 162059045
• PubChem CID: 817976

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5736669
• LogD (pH = 7.4): 1.1765711
• Log P: 1.2145
• Molar Refractivity: 61.3311 cm^3
• Polarizability: 19.280954 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%