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

• ChemBase ID: 288893
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: Cc1c(C#N)c(=O)[nH]c(O)c1
• Canonical SMILES: Cc1cc(O)[nH]c(=O)c1C#N
• 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: 6-hydroxy-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-hydroxy-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 2,6-Dihydroxy-4-methylnicotinonitrile

Database IDs

• CAS Number: 5444-02-0
• MDL Number: MFCD00023471
• PubChem SID: 180674424
• PubChem CID: 79516

CALCULATED PROPERTIES

• Acid pKa: 6.269767
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.14268185
• LogD (pH = 7.4): -1.2771958
• Log P: 0.20806336
• Molar Refractivity: 48.6594 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

• Purity: 95+%