3-formyl-4-nitropyridin-1-ium-1-olate

• ChemBase ID: 803576
• Molecular Formular: C6H4N2O4
• Molecular Mass: 168.10696
• Monoisotopic Mass: 168.01710662
• SMILES: [n+]1(cc(c(cc1)[N+](=O)[O-])C=O)[O-]
• Canonical SMILES: O=Cc1c[n+]([O-])ccc1[N+](=O)[O-]
• InChI: InChI=1S/C6H4N2O4/c9-4-5-3-7(10)2-1-6(5)8(11)12/h1-4H
• InChIKey: UWIIQFWFQLZUBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-4-nitropyridin-1-ium-1-olate
• IUPAC Traditional name: 3-formyl-4-nitropyridin-1-ium-1-olate
• Synonyms: 3-FORMYL-4-NITROPYRIDIN-1-IUM-1-OLATE

Database IDs

• CAS Number: 266353-32-6

CALCULATED PROPERTIES

• Acid pKa: 15.685744
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.85209715
• LogD (pH = 7.4): -0.85209703
• Log P: -0.85209703
• Molar Refractivity: 40.1179 cm^3
• Polarizability: 13.885485 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%