ethyl 2-(3,5-dichloro-4-oxo-1,4-dihydropyridin-1-yl)acetate

• ChemBase ID: 84354
• Molecular Formular: C9H9Cl2NO3
• Molecular Mass: 250.07866
• Monoisotopic Mass: 248.99594851
• SMILES: n1(cc(c(=O)c(c1)Cl)Cl)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cn1cc(Cl)c(=O)c(c1)Cl
• InChI: InChI=1S/C9H9Cl2NO3/c1-2-15-8(13)5-12-3-6(10)9(14)7(11)4-12/h3-4H,2,5H2,1H3
• InChIKey: WEFJPWOOBWCWLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3,5-dichloro-4-oxo-1,4-dihydropyridin-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(3,5-dichloro-4-oxopyridin-1-yl)acetate
• Synonyms: ethyl 2-(3,5-dichloro-4-oxo-1,4-dihydropyridin-1-yl)acetate

Database IDs

• CAS Number: 70149-51-8
• MDL Number: MFCD00204219
• PubChem SID: 162071470
• PubChem CID: 2781945

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9590563
• LogD (pH = 7.4): 1.9590563
• Log P: 1.9590563
• Molar Refractivity: 58.096 cm^3
• Polarizability: 21.949186 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true