2,4-dichloro-N-(2,6-dichloropyridin-3-yl)benzamide

• ChemBase ID: 84279
• Molecular Formular: C12H6Cl4N2O
• Molecular Mass: 336.00084
• Monoisotopic Mass: 333.92342354
• SMILES: n1c(c(ccc1Cl)NC(=O)c1c(cc(cc1)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)Nc1ccc(nc1Cl)Cl
• InChI: InChI=1S/C12H6Cl4N2O/c13-6-1-2-7(8(14)5-6)12(19)17-9-3-4-10(15)18-11(9)16/h1-5H,(H,17,19)
• InChIKey: DBQNGVVYNGNJNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-N-(2,6-dichloropyridin-3-yl)benzamide
• IUPAC Traditional name: 2,4-dichloro-N-(2,6-dichloropyridin-3-yl)benzamide
• Synonyms: N1-(2,6-dichloro-3-pyridyl)-2,4-dichlorobenzamide

Database IDs

• MDL Number: MFCD00831546
• PubChem SID: 162071395
• PubChem CID: 2781797

CALCULATED PROPERTIES

• Acid pKa: 9.193046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7039075
• LogD (pH = 7.4): 4.697401
• Log P: 4.7039914
• Molar Refractivity: 80.7764 cm^3
• Polarizability: 29.84459 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true