methyl 2-(1,2-dihydropyridin-2-ylidene)-3,6-dimethyl-2H-pyran-5-carboxylate

• ChemBase ID: 185410
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: C1(=C(O/C(=c/2\[nH]cccc2)/C(=C1)C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1=C(C)O/C(=c\2/cccc[nH]2)/C(=C1)C
• InChI: InChI=1S/C14H15NO3/c1-9-8-11(14(16)17-3)10(2)18-13(9)12-6-4-5-7-15-12/h4-8,15H,1-3H3/b13-12-
• InChIKey: BVBSRWILZKLUQR-SEYXRHQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(1,2-dihydropyridin-2-ylidene)-3,6-dimethyl-2H-pyran-5-carboxylate
• IUPAC Traditional name: methyl 2,5-dimethyl-6-(1H-pyridin-2-ylidene)pyran-3-carboxylate

Database IDs

• PubChem SID: 164241320
• PubChem CID: 2844829

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4750125
• LogD (pH = 7.4): 0.21875799
• Log P: 0.7079176
• Molar Refractivity: 74.5203 cm^3
• Polarizability: 26.443933 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds