3-nitropyridine-2,6-diol

• ChemBase ID: 294157
• Molecular Formular: C5H4N2O4
• Molecular Mass: 156.09626
• Monoisotopic Mass: 156.01710662
• SMILES: Oc1nc(O)ccc1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1O)O
• InChI: InChI=1S/C5H4N2O4/c8-4-2-1-3(7(10)11)5(9)6-4/h1-2H,(H2,6,8,9)
• InChIKey: OANIJGWISUGBFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitropyridine-2,6-diol
• IUPAC Traditional name: 3-nitropyridine-2,6-diol
• Synonyms: 3-Nitropyridine-2,6-diol

Database IDs

• CAS Number: 16013-84-6
• PubChem SID: 180679688
• PubChem CID: 3804196

CALCULATED PROPERTIES

• Acid pKa: 8.5639105
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2769736
• LogD (pH = 7.4): 1.2489717
• Log P: 1.277342
• Molar Refractivity: 34.8104 cm^3
• Polarizability: 12.750388 Å^3
• Polar Surface Area: 96.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%