2-hydroxy-4,5,6-trimethylpyridine-3-carbonitrile

• ChemBase ID: 84201
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: n1c(c(c(c(c1C)C)C)C#N)O
• Canonical SMILES: N#Cc1c(O)nc(c(c1C)C)C
• InChI: InChI=1S/C9H10N2O/c1-5-6(2)8(4-10)9(12)11-7(5)3/h1-3H3,(H,11,12)
• InChIKey: ATHBJRFQFOFPLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4,5,6-trimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-hydroxy-4,5,6-trimethylpyridine-3-carbonitrile
• Synonyms: 2-hydroxy-4,5,6-trimethylnicotinonitrile

Database IDs

• CAS Number: 91591-59-2
• MDL Number: MFCD00052650
• PubChem SID: 162071317
• PubChem CID: 642508

CALCULATED PROPERTIES

• Acid pKa: 10.654366
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0607717
• LogD (pH = 7.4): 2.0605361
• Log P: 2.0607748
• Molar Refractivity: 46.591 cm^3
• Polarizability: 17.167921 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true