2,5-dichloro-N-(pyridin-3-yl)pyridine-3-carboxamide

• ChemBase ID: 86718
• Molecular Formular: C11H7Cl2N3O
• Molecular Mass: 268.09878
• Monoisotopic Mass: 266.99661722
• SMILES: n1cc(cc(c1Cl)C(=O)Nc1cnccc1)Cl
• Canonical SMILES: Clc1cnc(c(c1)C(=O)Nc1cccnc1)Cl
• InChI: InChI=1S/C11H7Cl2N3O/c12-7-4-9(10(13)15-5-7)11(17)16-8-2-1-3-14-6-8/h1-6H,(H,16,17)
• InChIKey: GKPIECXLASPONG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-N-(pyridin-3-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2,5-dichloro-N-(pyridin-3-yl)pyridine-3-carboxamide
• Synonyms: N3-(3-pyridyl)-2,5-dichloronicotinamide

Database IDs

• MDL Number: MFCD00221405
• PubChem SID: 162073834
• PubChem CID: 2800030

CALCULATED PROPERTIES

• Acid pKa: 10.114025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0286298
• LogD (pH = 7.4): 2.0549328
• Log P: 2.0580523
• Molar Refractivity: 67.9486 cm^3
• Polarizability: 25.05304 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true