2-chloro-N-(pyridin-3-yl)pyridine-4-carboxamide

• ChemBase ID: 86886
• Molecular Formular: C11H8ClN3O
• Molecular Mass: 233.65372
• Monoisotopic Mass: 233.03558957
• SMILES: N(c1cnccc1)C(=O)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)Nc1cccnc1
• InChI: InChI=1S/C11H8ClN3O/c12-10-6-8(3-5-14-10)11(16)15-9-2-1-4-13-7-9/h1-7H,(H,15,16)
• InChIKey: DMQBAIHNPSSPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(pyridin-3-yl)pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-(pyridin-3-yl)pyridine-4-carboxamide
• Synonyms: 2-chloro-N-pyridin-3-ylisonicotinamide

Database IDs

• MDL Number: MFCD01934954
• PubChem SID: 162074002
• PubChem CID: 2800683

CALCULATED PROPERTIES

• Acid pKa: 10.769252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4259623
• LogD (pH = 7.4): 1.4530354
• Log P: 1.4540076
• Molar Refractivity: 63.1438 cm^3
• Polarizability: 23.099304 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true