methyl 6-oxo-1-(pyridin-3-ylmethyl)-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 190114
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: c1(cn(c(=O)cc1)Cc1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(=O)n(c1)Cc1cccnc1
• InChI: InChI=1S/C13H12N2O3/c1-18-13(17)11-4-5-12(16)15(9-11)8-10-3-2-6-14-7-10/h2-7,9H,8H2,1H3
• InChIKey: CSYPQNWUTZDMEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-oxo-1-(pyridin-3-ylmethyl)-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carboxylate

Database IDs

• PubChem SID: 164246024
• PubChem CID: 905010

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4897409
• LogD (pH = 7.4): 0.5606164
• Log P: 0.56161994
• Molar Refractivity: 66.166 cm^3
• Polarizability: 24.940472 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds