3,5-dichlorophenyl 2-chloropyridine-4-carboxylate

• ChemBase ID: 86853
• Molecular Formular: C12H6Cl3NO2
• Molecular Mass: 302.54054
• Monoisotopic Mass: 300.94641148
• SMILES: O(c1cc(cc(c1)Cl)Cl)C(=O)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)Oc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C12H6Cl3NO2/c13-8-4-9(14)6-10(5-8)18-12(17)7-1-2-16-11(15)3-7/h1-6H
• InChIKey: OIJHSFGUDXBBLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichlorophenyl 2-chloropyridine-4-carboxylate
• IUPAC Traditional name: 3,5-dichlorophenyl 2-chloropyridine-4-carboxylate
• Synonyms: 3,5-dichlorophenyl 2-chloroisonicotinate

Database IDs

• MDL Number: MFCD00833290
• PubChem SID: 162073969
• PubChem CID: 2800461

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: 27.384789 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true