ethyl 2,4-dichloroquinoline-3-carboxylate

• ChemBase ID: 120414
• Molecular Formular: C12H9Cl2NO2
• Molecular Mass: 270.11136
• Monoisotopic Mass: 269.00103389
• SMILES: c1(c(nc2c(c1Cl)cccc2)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(Cl)nc2c(c1Cl)cccc2
• InChI: InChI=1S/C12H9Cl2NO2/c1-2-17-12(16)9-10(13)7-5-3-4-6-8(7)15-11(9)14/h3-6H,2H2,1H3
• InChIKey: ULBLITMQCMVRMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dichloroquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 2,4-dichloroquinoline-3-carboxylate
• Synonyms: ethyl 2,4-dichloroquinoline-3-carboxylate

Database IDs

• PubChem SID: 162214767
• PubChem CID: 228269

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.919452
• LogD (pH = 7.4): 3.919452
• Log P: 3.919452
• Molar Refractivity: 67.4241 cm^3
• Polarizability: 27.070204 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true