4-(hydroxyamino)pyridin-1-ium-1-olate

• ChemBase ID: 121874
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: [n+]1([O-])ccc(cc1)NO
• Canonical SMILES: ONc1cc[n+](cc1)[O-]
• InChI: InChI=1S/C5H6N2O2/c8-6-5-1-3-7(9)4-2-5/h1-4,6,8H
• InChIKey: YBDYBZNGGJBBIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxyamino)pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-(hydroxyamino)pyridin-1-ium-1-olate
• Synonyms: 4-(hydroxyamino)pyridine 1-oxide

Database IDs

• PubChem SID: 162216227
• PubChem CID: 160584

CALCULATED PROPERTIES

• Acid pKa: 14.740896
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.99640673
• LogD (pH = 7.4): -0.9963148
• Log P: -0.99631363
• Molar Refractivity: 34.5778 cm^3
• Polarizability: 11.706703 Å^3
• Polar Surface Area: 57.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true