4-hydroxy-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 92157
• Molecular Formular: C6H4N2O2
• Molecular Mass: 136.10816
• Monoisotopic Mass: 136.02727738
• SMILES: [nH]1ccc(c(c1=O)C#N)O
• Canonical SMILES: N#Cc1c(O)cc[nH]c1=O
• InChI: InChI=1S/C6H4N2O2/c7-3-4-5(9)1-2-8-6(4)10/h1-2H,(H2,8,9,10)
• InChIKey: FQLSOJBBTVEIHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 4-hydroxy-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 1,2-Dihydro-4-hydroxy-2-oxopyridine-3-carbonitrile; 3-Cyano-4-hydroxypyridin-2(1H)-one; 3-Cyano-1,2-dihydro-4-hydroxy-2-oxopyridine 95%; 4-Hydroxy-2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• CAS Number: 5657-64-7
• MDL Number: MFCD09258786
• PubChem SID: 162078855
• PubChem CID: 54684444

CALCULATED PROPERTIES

• Acid pKa: 7.0466666
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5818128
• LogD (pH = 7.4): -1.1300982
• Log P: -0.57029307
• Molar Refractivity: 34.9912 cm^3
• Polarizability: 12.3244915 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%