tetrachloropyridine-3-carboxamide

• ChemBase ID: 120465
• Molecular Formular: C6H2Cl4N2O
• Molecular Mass: 259.90488
• Monoisotopic Mass: 257.89212341
• SMILES: c1(c(nc(c(c1Cl)Cl)Cl)Cl)C(=O)N
• Canonical SMILES: NC(=O)c1c(Cl)nc(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6H2Cl4N2O/c7-2-1(6(11)13)4(9)12-5(10)3(2)8/h(H2,11,13)
• InChIKey: CGPPRIROVCQLIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrachloropyridine-3-carboxamide
• IUPAC Traditional name: tetrachloropyridine-3-carboxamide
• Synonyms: 2,4,5,6-tetrachloronicotinamide

Database IDs

• PubChem SID: 162214818
• PubChem CID: 542091

CALCULATED PROPERTIES

• Acid pKa: 10.976461
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.462748
• LogD (pH = 7.4): 2.4628496
• Log P: 2.4627469
• Molar Refractivity: 54.3213 cm^3
• Polarizability: 20.37218 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true