3,5-dichlorophenyl 2,5-dichloropyridine-3-carboxylate

• ChemBase ID: 86846
• Molecular Formular: C12H5Cl4NO2
• Molecular Mass: 336.9856
• Monoisotopic Mass: 334.90743913
• SMILES: n1c(c(cc(c1)Cl)C(=O)Oc1cc(cc(c1)Cl)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)cc(c1)OC(=O)c1cc(Cl)cnc1Cl
• InChI: InChI=1S/C12H5Cl4NO2/c13-6-1-7(14)3-9(2-6)19-12(18)10-4-8(15)5-17-11(10)16/h1-5H
• InChIKey: HLSMNAROJGRLSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00833280
• PubChem SID: 162073962
• PubChem CID: 2800444

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0533648
• LogD (pH = 7.4): 5.0533648
• Log P: 5.0533648
• Molar Refractivity: 75.9845 cm^3
• Polarizability: 29.369144 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false