3,4,5-trichloropyridine-2-carboxamide

• ChemBase ID: 82034
• Molecular Formular: C6H3Cl3N2O
• Molecular Mass: 225.45982
• Monoisotopic Mass: 223.93109577
• SMILES: n1cc(c(c(c1C(=O)N)Cl)Cl)Cl
• Canonical SMILES: NC(=O)c1ncc(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C6H3Cl3N2O/c7-2-1-11-5(6(10)12)4(9)3(2)8/h1H,(H2,10,12)
• InChIKey: QVFYSIYIYDCZKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trichloropyridine-2-carboxamide
• IUPAC Traditional name: 3,4,5-trichloropyridine-2-carboxamide
• Synonyms: 3,4,5-trichloropyridine-2-carboxamide

Database IDs

• MDL Number: MFCD00186646
• PubChem SID: 162069153
• PubChem CID: 728678

CALCULATED PROPERTIES

• Acid pKa: 12.531866
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.804198
• LogD (pH = 7.4): 1.8042009
• Log P: 1.804198
• Molar Refractivity: 47.0219 cm^3
• Polarizability: 18.26869 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true