2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile

• ChemBase ID: 194790
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: c1(c([nH]c(=O)cc1C)O)C#N
• Canonical SMILES: N#Cc1c(C)cc(=O)[nH]c1O
• InChI: InChI=1S/C7H6N2O2/c1-4-2-6(10)9-7(11)5(4)3-8/h2H,1H3,(H2,9,10,11)
• InChIKey: YRGYYQCOWUULNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 2-hydroxy-4-methyl-6-oxo-1H-pyridine-3-carbonitrile

Database IDs

• PubChem SID: 164250700
• PubChem CID: 79516

CALCULATED PROPERTIES

• Acid pKa: 6.3876214
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0068615987
• LogD (pH = 7.4): -1.222318
• Log P: 0.055874143
• Molar Refractivity: 48.5843 cm^3
• Polarizability: 14.144906 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds