2-hydroxy-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

• ChemBase ID: 119330
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: c1(c(nc(cc1COC)C)O)C#N
• Canonical SMILES: COCc1cc(C)nc(c1C#N)O
• InChI: InChI=1S/C9H10N2O2/c1-6-3-7(5-13-2)8(4-10)9(12)11-6/h3H,5H2,1-2H3,(H,11,12)
• InChIKey: KLNRUMOPNATILS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-hydroxy-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
• Synonyms: 2-hydroxy-4-(methoxymethyl)-6-methylnicotinonitrile

Database IDs

• PubChem SID: 162107503
• PubChem CID: 94999

CALCULATED PROPERTIES

• Acid pKa: 9.979899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9096941
• LogD (pH = 7.4): 0.90858364
• Log P: 0.9097087
• Molar Refractivity: 48.0757 cm^3
• Polarizability: 18.03001 Å^3
• Polar Surface Area: 66.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds