4-chlorophenyl 2,5-dichloropyridine-3-carboxylate

• ChemBase ID: 86844
• Molecular Formular: C12H6Cl3NO2
• Molecular Mass: 302.54054
• Monoisotopic Mass: 300.94641148
• SMILES: n1c(c(cc(c1)Cl)C(=O)Oc1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)OC(=O)c1cc(Cl)cnc1Cl
• InChI: InChI=1S/C12H6Cl3NO2/c13-7-1-3-9(4-2-7)18-12(17)10-5-8(14)6-16-11(10)15/h1-6H
• InChIKey: OEGDPJOIZLOJQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorophenyl 2,5-dichloropyridine-3-carboxylate
• IUPAC Traditional name: 4-chlorophenyl 2,5-dichloropyridine-3-carboxylate
• Synonyms: 4-chlorophenyl 2,5-dichloronicotinate

Database IDs

• MDL Number: MFCD00833278
• PubChem SID: 162073960
• PubChem CID: 2800437

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.44932
• LogD (pH = 7.4): 4.44932
• Log P: 4.44932
• Molar Refractivity: 71.1797 cm^3
• Polarizability: 27.403748 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true