2-(4,5-dichloro-1H-imidazol-1-yl)-5-nitropyridine

• ChemBase ID: 124104
• Molecular Formular: C8H4Cl2N4O2
• Molecular Mass: 259.04896
• Monoisotopic Mass: 257.97113075
• SMILES: n1(c(c(nc1)Cl)Cl)c1ncc([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)n1cnc(c1Cl)Cl
• InChI: InChI=1S/C8H4Cl2N4O2/c9-7-8(10)13(4-12-7)6-2-1-5(3-11-6)14(15)16/h1-4H
• InChIKey: ZWWLOLKEWZZDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dichloro-1H-imidazol-1-yl)-5-nitropyridine
• IUPAC Traditional name: 2-(4,5-dichloroimidazol-1-yl)-5-nitropyridine
• Synonyms: 2-(4,5-dichloro-1H-imidazol-1-yl)-5-nitropyridine

Database IDs

• PubChem SID: 162218457
• PubChem CID: 49651970

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6221172
• LogD (pH = 7.4): 1.6226927
• Log P: 1.6227
• Molar Refractivity: 70.1597 cm^3
• Polarizability: 21.841608 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true