2-methoxy-5-nitropyridin-1-ium-1-olate

• ChemBase ID: 82191
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: [n+]1(c(ccc(c1)[N+](=O)[O-])OC)[O-]
• Canonical SMILES: COc1ccc(c[n+]1[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H6N2O4/c1-12-6-3-2-5(8(10)11)4-7(6)9/h2-4H,1H3
• InChIKey: RGAKCIBYQOYHDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-nitropyridin-1-ium-1-olate
• IUPAC Traditional name: 2-methoxy-5-nitropyridin-1-ium-1-olate
• Synonyms: 2-methoxy-5-nitropyridinium-1-olate

Database IDs

• MDL Number: MFCD01570283
• PubChem SID: 162069310
• PubChem CID: 2778213

CALCULATED PROPERTIES

• Acid pKa: 19.056322
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.11539264
• LogD (pH = 7.4): -0.11539264
• Log P: -0.11539264
• Molar Refractivity: 40.6003 cm^3
• Polarizability: 14.480472 Å^3
• Polar Surface Area: 80.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true