4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium-1-olate

• ChemBase ID: 80296
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: [n+]1(ccc(cc1)c1cc[n+](cc1)[O-])[O-]
• Canonical SMILES: [O-][n+]1ccc(cc1)c1cc[n+](cc1)[O-]
• InChI: InChI=1S/C10H8N2O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H
• InChIKey: CEJJXIXKGPQQNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium-1-olate
• Synonyms: 4-(4-Pyridin-N-oxide)pyridine-N-oxide

Database IDs

• MDL Number: MFCD00134383
• PubChem SID: 162067416
• PubChem CID: 1712490

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3352066
• LogD (pH = 7.4): -1.3351878
• Log P: -1.3351876
• Molar Refractivity: 54.2594 cm^3
• Polarizability: 20.397127 Å^3
• Polar Surface Area: 50.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 298-306°C

Safety Information

• Storage Warning: Irritant/Store under Argon