2-hydroxy-4-(methoxymethyl)-6-methyl-5-nitropyridine-3-carbonitrile

• ChemBase ID: 121785
• Molecular Formular: C9H9N3O4
• Molecular Mass: 223.18546
• Monoisotopic Mass: 223.05930578
• SMILES: c1(c(c(c(nc1C)O)C#N)COC)[N+](=O)[O-]
• Canonical SMILES: COCc1c([N+](=O)[O-])c(C)nc(c1C#N)O
• InChI: InChI=1S/C9H9N3O4/c1-5-8(12(14)15)7(4-16-2)6(3-10)9(13)11-5/h4H2,1-2H3,(H,11,13)
• InChIKey: FDZPYSHPLURJEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-(methoxymethyl)-6-methyl-5-nitropyridine-3-carbonitrile
• IUPAC Traditional name: 2-hydroxy-4-(methoxymethyl)-6-methyl-5-nitropyridine-3-carbonitrile
• Synonyms: 2-hydroxy-4-(methoxymethyl)-6-methyl-5-nitronicotinonitrile

Database IDs

• PubChem SID: 162216138
• PubChem CID: 80492

CALCULATED PROPERTIES

• Acid pKa: 7.7647862
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.847379
• LogD (pH = 7.4): 0.6970156
• Log P: 0.8496929
• Molar Refractivity: 55.4004 cm^3
• Polarizability: 20.041935 Å^3
• Polar Surface Area: 111.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true