1-(N,N,N',N'-tetraoxocarbamimidoyl)pyridin-1-ium

• ChemBase ID: 76819
• Molecular Formular: C6H5N3O4
• Molecular Mass: 183.1216
• Monoisotopic Mass: 183.02800566
• SMILES: [N+](=O)([C-]([n+]1ccccc1)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)[C-]([n+]1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C6H5N3O4/c10-8(11)6(9(12)13)7-4-2-1-3-5-7/h1-5H
• InChIKey: SOABSTPGCLRIMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(N,N,N',N'-tetraoxocarbamimidoyl)pyridin-1-ium
• IUPAC Traditional name: 1-(N,N,N',N'-tetraoxocarbamimidoyl)pyridin-1-ium
• Synonyms: 1-Dinitrocarbonatopyridinium; Dinitro(pyridinium-1-yl)methanide

Database IDs

• MDL Number: MFCD01571830
• PubChem SID: 162041721
• PubChem CID: 16132833

CALCULATED PROPERTIES

• Acid pKa: 4.4466205
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.868299
• LogD (pH = 7.4): -5.6723933
• Log P: -2.7789323
• Molar Refractivity: 41.6413 cm^3
• Polarizability: 15.452022 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant