2,5-dichloro-N-(4-methoxyphenyl)pyridine-3-carboxamide

• ChemBase ID: 86840
• Molecular Formular: C13H10Cl2N2O2
• Molecular Mass: 297.1367
• Monoisotopic Mass: 296.01193293
• SMILES: n1c(c(cc(c1)Cl)C(=O)Nc1ccc(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1cc(Cl)cnc1Cl
• InChI: InChI=1S/C13H10Cl2N2O2/c1-19-10-4-2-9(3-5-10)17-13(18)11-6-8(14)7-16-12(11)15/h2-7H,1H3,(H,17,18)
• InChIKey: SZNQYTLRXYQSMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-N-(4-methoxyphenyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2,5-dichloro-N-(4-methoxyphenyl)pyridine-3-carboxamide
• Synonyms: N3-(4-methoxyphenyl)-2,5-dichloronicotinamide

Database IDs

• MDL Number: MFCD00833275
• PubChem SID: 162073956
• PubChem CID: 2800426

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.117915
• Log P: 3.1180534
• Molar Refractivity: 76.5687 cm^3
• Polarizability: 28.453175 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.8739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1180518