2-chloro-5-methyl-4-nitropyridin-1-ium-1-olate

• ChemBase ID: 797049
• Molecular Formular: C6H5ClN2O3
• Molecular Mass: 188.5685
• Monoisotopic Mass: 187.99886971
• SMILES: [n+]1(c(cc(c(c1)C)[N+](=O)[O-])Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)[n+](cc1C)[O-]
• InChI: InChI=1S/C6H5ClN2O3/c1-4-3-8(10)6(7)2-5(4)9(11)12/h2-3H,1H3
• InChIKey: DXJQKWNJVPTPSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-methyl-4-nitropyridin-1-ium-1-olate
• IUPAC Traditional name: 2-chloro-5-methyl-4-nitropyridin-1-ium-1-olate
• Synonyms: 2-Chloro-5-Methyl-4-nitropyridine 1-oxide

Database IDs

• CAS Number: 60323-96-8

CALCULATED PROPERTIES

• Acid pKa: 17.826057
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.78546417
• LogD (pH = 7.4): 0.78546435
• Log P: 0.78546435
• Molar Refractivity: 43.381 cm^3
• Polarizability: 15.7057 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%