2-chloropyridin-3-yl 2-chloropyridine-3-carboxylate

• ChemBase ID: 79113
• Molecular Formular: C11H6Cl2N2O2
• Molecular Mass: 269.08354
• Monoisotopic Mass: 267.9806328
• SMILES: O(c1cccnc1Cl)C(=O)c1cccnc1Cl
• Canonical SMILES: Clc1ncccc1OC(=O)c1cccnc1Cl
• InChI: InChI=1S/C11H6Cl2N2O2/c12-9-7(3-1-5-14-9)11(16)17-8-4-2-6-15-10(8)13/h1-6H
• InChIKey: AGURBSVDEALOMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropyridin-3-yl 2-chloropyridine-3-carboxylate
• IUPAC Traditional name: 2-chloropyridin-3-yl 2-chloropyridine-3-carboxylate
• Synonyms: 2-chloro-3-pyridyl 2-chloronicotinate

Database IDs

• MDL Number: MFCD00177811
• PubChem SID: 162043876
• PubChem CID: 2774702

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8477774
• LogD (pH = 7.4): 2.84778
• Log P: 2.84778
• Molar Refractivity: 65.2793 cm^3
• Polarizability: 24.692371 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true