2-(4,5-dichloro-1H-imidazol-1-yl)-3-nitropyridine

• ChemBase ID: 82418
• Molecular Formular: C8H4Cl2N4O2
• Molecular Mass: 259.04896
• Monoisotopic Mass: 257.97113075
• SMILES: n1(c2ncccc2[N+](=O)[O-])c(c(Cl)nc1)Cl
• Canonical SMILES: [O-][N+](=O)c1cccnc1n1cnc(c1Cl)Cl
• InChI: InChI=1S/C8H4Cl2N4O2/c9-6-7(10)13(4-12-6)8-5(14(15)16)2-1-3-11-8/h1-4H
• InChIKey: KUUXUQPCPSURCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dichloro-1H-imidazol-1-yl)-3-nitropyridine
• IUPAC Traditional name: 2-(4,5-dichloroimidazol-1-yl)-3-nitropyridine
• Synonyms: 2-(4,5-dichloro-1H-imidazol-1-yl)-3-nitropyridine

Database IDs

• MDL Number: MFCD00112947
• PubChem SID: 162069537
• PubChem CID: 2778518

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6221356
• LogD (pH = 7.4): 1.622693
• Log P: 1.6227
• Molar Refractivity: 70.1597 cm^3
• Polarizability: 21.850096 Å^3
• Polar Surface Area: 76.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true