2-hydroxy-5-nitropyridine-3-carbonitrile

• ChemBase ID: 249856
• Molecular Formular: C6H3N3O3
• Molecular Mass: 165.10632
• Monoisotopic Mass: 165.01744097
• SMILES: [N+](=O)(c1cc(c(nc1)O)C#N)[O-]
• Canonical SMILES: N#Cc1cc(cnc1O)[N+](=O)[O-]
• InChI: InChI=1S/C6H3N3O3/c7-2-4-1-5(9(11)12)3-8-6(4)10/h1,3H,(H,8,10)
• InChIKey: HLQZJYLEGMYYBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-nitropyridine-3-carbonitrile
• IUPAC Traditional name: 2-hydroxy-5-nitropyridine-3-carbonitrile
• Synonyms: 2-hydroxy-5-nitronicotinonitrile

Database IDs

• CAS Number: 31309-38-3
• MDL Number: MFCD07065511
• PubChem SID: 164305766
• PubChem CID: 541715

CALCULATED PROPERTIES

• Acid pKa: 7.696745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8398415
• LogD (pH = 7.4): 0.6687846
• Log P: 0.842546
• Molar Refractivity: 39.2418 cm^3
• Polarizability: 13.919056 Å^3
• Polar Surface Area: 102.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 0.504

Product Information

• Purity: 95%