2,6-dichloro-N'-(2,6-dichloropyridine-4-carbonyl)pyridine-4-carbohydrazide

• ChemBase ID: 86098
• Molecular Formular: C12H6Cl4N4O2
• Molecular Mass: 380.01364
• Monoisotopic Mass: 377.92448617
• SMILES: n1c(cc(cc1Cl)C(=O)NNC(=O)c1cc(nc(c1)Cl)Cl)Cl
• Canonical SMILES: O=C(c1cc(Cl)nc(c1)Cl)NNC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C12H6Cl4N4O2/c13-7-1-5(2-8(14)17-7)11(21)19-20-12(22)6-3-9(15)18-10(16)4-6/h1-4H,(H,19,21)(H,20,22)
• InChIKey: AXKZOHCRHNABGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N'-(2,6-dichloropyridine-4-carbonyl)pyridine-4-carbohydrazide
• IUPAC Traditional name: 2,6-dichloro-N'-(2,6-dichloropyridine-4-carbonyl)pyridine-4-carbohydrazide
• Synonyms: N'4-[(2,6-dichloro-4-pyridyl)carbonyl]-2,6-dichloropyridine-4-carbohydrazide

Database IDs

• MDL Number: MFCD00099802
• PubChem SID: 162073214
• PubChem CID: 2797581

CALCULATED PROPERTIES

• Acid pKa: 12.05029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9501536
• LogD (pH = 7.4): 2.9501452
• Log P: 2.9501538
• Molar Refractivity: 87.8234 cm^3
• Polarizability: 31.899874 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true