methyl 6-oxo-1-(pyridin-2-ylmethyl)-1,6-dihydropyridine-3-carboxylate

• ChemBase ID: 193393
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: c1(cn(c(=O)cc1)Cc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(=O)n(c1)Cc1ccccn1
• InChI: InChI=1S/C13H12N2O3/c1-18-13(17)10-5-6-12(16)15(8-10)9-11-4-2-3-7-14-11/h2-8H,9H2,1H3
• InChIKey: VDJJOVAKLHXVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-oxo-1-(pyridin-2-ylmethyl)-1,6-dihydropyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carboxylate

Database IDs

• PubChem SID: 164249303
• PubChem CID: 906539

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.62584054
• LogD (pH = 7.4): 0.64287
• Log P: 0.6430918
• Molar Refractivity: 65.6438 cm^3
• Polarizability: 24.941309 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