3-chloro-4-nitropyridin-1-ium-1-olate

• ChemBase ID: 293647
• Molecular Formular: C5H3ClN2O3
• Molecular Mass: 174.54192
• Monoisotopic Mass: 173.98321965
• SMILES: O=[N+](c1cc[n+]([O-])cc1Cl)[O-]
• Canonical SMILES: [O-][n+]1ccc(c(c1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C5H3ClN2O3/c6-4-3-7(9)2-1-5(4)8(10)11/h1-3H
• InChIKey: MBHLTDWOVIYXEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-nitropyridin-1-ium-1-olate
• IUPAC Traditional name: 3-chloro-4-nitropyridin-1-ium-1-olate
• Synonyms: 3-Chloro-4-nitropyridine N-oxide

Database IDs

• CAS Number: 76439-45-7
• MDL Number: MFCD00233948
• PubChem SID: 180679178
• PubChem CID: 599817

CALCULATED PROPERTIES

• Acid pKa: 16.072329
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.039445046
• LogD (pH = 7.4): 0.039445322
• Log P: 0.039445326
• Molar Refractivity: 38.3387 cm^3
• Polarizability: 13.946254 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%