4-hydroxypyridine-3-carbonitrile

• ChemBase ID: 798856
• Molecular Formular: C6H4N2O
• Molecular Mass: 120.10876
• Monoisotopic Mass: 120.03236276
• SMILES: c1(c(cncc1)C#N)O
• Canonical SMILES: N#Cc1cnccc1O
• InChI: InChI=1S/C6H4N2O/c7-3-5-4-8-2-1-6(5)9/h1-2,4H,(H,8,9)
• InChIKey: ZSGWFOMHWZIAEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxypyridine-3-carbonitrile
• IUPAC Traditional name: 4-hydroxypyridine-3-carbonitrile
• Synonyms: 4-hydroxynicotinonitrile

Database IDs

• CAS Number: 89324-16-3

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 0.30785438
• LogD (pH = 7.4): 0.28881195
• Log P: 0.30810425
• Molar Refractivity: 31.6036 cm^3
• Polarizability: 11.880688 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 8.732861
• H Acceptors: 3

PROPERTIES

Product Information

• Purity: 97%