5-chloro-2-(3-nitrophenyl)-1H-imidazole

• ChemBase ID: 803490
• Molecular Formular: C9H6ClN3O2
• Molecular Mass: 223.61584
• Monoisotopic Mass: 223.01485413
• SMILES: [nH]1c(ncc1Cl)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1ncc([nH]1)Cl
• InChI: InChI=1S/C9H6ClN3O2/c10-8-5-11-9(12-8)6-2-1-3-7(4-6)13(14)15/h1-5H,(H,11,12)
• InChIKey: MNGNWWPQZLYKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(3-nitrophenyl)-1H-imidazole
• IUPAC Traditional name: 4-chloro-2-(3-nitrophenyl)-3H-imidazole
• Synonyms: 5-CHLORO-2-(3-NITROPHENYL)-1H-IMIDAZOLE

CALCULATED PROPERTIES

• Acid pKa: 9.532554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0449612
• LogD (pH = 7.4): 2.1344466
• Log P: 2.1385856
• Molar Refractivity: 65.2408 cm^3
• Polarizability: 21.220055 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%