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

• ChemBase ID: 117173
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: [N+](=O)(c1c(n2cncc2)cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1n1cncc1
• InChI: InChI=1S/C9H7N3O2/c13-12(14)9-4-2-1-3-8(9)11-6-5-10-7-11/h1-7H
• InChIKey: HESJLLCGKVDGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01795851
• PubChem SID: 162101918
• PubChem CID: 821062

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.57994694
• LogD (pH = 7.4): 1.1779956
• Log P: 1.2145
• Molar Refractivity: 61.3311 cm^3
• Polarizability: 19.290178 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.619

Product Information

• Purity: 95+%