6-(dimethoxymethyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 253821
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: c1(c(=O)[nH]c(cc1)C(OC)OC)C#N
• Canonical SMILES: COC(c1ccc(c(=O)[nH]1)C#N)OC
• InChI: InChI=1S/C9H10N2O3/c1-13-9(14-2)7-4-3-6(5-10)8(12)11-7/h3-4,9H,1-2H3,(H,11,12)
• InChIKey: XUBFOTULRCXHJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethoxymethyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-(dimethoxymethyl)-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 6-(dimethoxymethyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD00140344
• PubChem SID: 164309731
• PubChem CID: 1473137

CALCULATED PROPERTIES

• Acid pKa: 5.830309
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23808382
• LogD (pH = 7.4): -0.9564912
• Log P: -0.09408767
• Molar Refractivity: 50.994 cm^3
• Polarizability: 18.606098 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.178

Product Information

• Purity: 95%