4-nitro-2-(4-nitro-1-oxidopyridin-1-ium-2-yl)pyridin-1-ium-1-olate

• ChemBase ID: 180420
• Molecular Formular: C10H6N4O6
• Molecular Mass: 278.17784
• Monoisotopic Mass: 278.02873393
• SMILES: c1(cc(cc[n+]1[O-])[N+](=O)[O-])c1cc(cc[n+]1[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc[n+](c(c1)c1cc(cc[n+]1[O-])[N+](=O)[O-])[O-]
• InChI: InChI=1S/C10H6N4O6/c15-11-3-1-7(13(17)18)5-9(11)10-6-8(14(19)20)2-4-12(10)16/h1-6H
• InChIKey: QVRTYCMSRZUOJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2-(4-nitro-1-oxidopyridin-1-ium-2-yl)pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-nitro-2-(4-nitro-1-oxidopyridin-1-ium-2-yl)pyridin-1-ium-1-olate
• Synonyms: 4,4'-Dinitro-2,2'-bipyridine, N,N'-dioxide

Database IDs

• CAS Number: 51595-55-5
• PubChem SID: 164236330
• PubChem CID: 15569981

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.580043
• LogD (pH = 7.4): -0.58004296
• Log P: -0.58004296
• Molar Refractivity: 68.6008 cm^3
• Polarizability: 24.37405 Å^3
• Polar Surface Area: 142.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true