2,5-dichloro-N-(2-methylphenyl)pyridine-3-carboxamide

• ChemBase ID: 86717
• Molecular Formular: C13H10Cl2N2O
• Molecular Mass: 281.1373
• Monoisotopic Mass: 280.01701831
• SMILES: N(c1ccccc1C)C(=O)c1c(ncc(c1)Cl)Cl
• Canonical SMILES: Clc1cnc(c(c1)C(=O)Nc1ccccc1C)Cl
• InChI: InChI=1S/C13H10Cl2N2O/c1-8-4-2-3-5-11(8)17-13(18)10-6-9(14)7-16-12(10)15/h2-7H,1H3,(H,17,18)
• InChIKey: DJKOHSNRJCXNJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00221404
• PubChem SID: 162073833
• PubChem CID: 2800027

CALCULATED PROPERTIES

• Acid pKa: 11.184155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7891452
• LogD (pH = 7.4): 3.7890782
• Log P: 3.7891462
• Molar Refractivity: 75.1467 cm^3
• Polarizability: 27.666399 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true