2-chloro-N'-(2,4-dichlorophenyl)-6-methylpyridine-4-carbohydrazide

• ChemBase ID: 84488
• Molecular Formular: C13H10Cl3N3O
• Molecular Mass: 330.597
• Monoisotopic Mass: 328.988945
• SMILES: n1c(cc(cc1Cl)C(=O)NNc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Clc1ccc(c(c1)Cl)NNC(=O)c1cc(C)nc(c1)Cl
• InChI: InChI=1S/C13H10Cl3N3O/c1-7-4-8(5-12(16)17-7)13(20)19-18-11-3-2-9(14)6-10(11)15/h2-6,18H,1H3,(H,19,20)
• InChIKey: NLKIQSMKJUFSNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N'-(2,4-dichlorophenyl)-6-methylpyridine-4-carbohydrazide
• IUPAC Traditional name: 2-chloro-N'-(2,4-dichlorophenyl)-6-methylpyridine-4-carbohydrazide
• Synonyms: 2-chloro-N'-(2,4-dichlorophenyl)-6-methylisonicotinohydrazide

Database IDs

• MDL Number: MFCD02180566
• PubChem SID: 162071604
• PubChem CID: 2782133

CALCULATED PROPERTIES

• Acid pKa: 12.942609
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8720965
• LogD (pH = 7.4): 3.872097
• Log P: 3.8720982
• Molar Refractivity: 82.7273 cm^3
• Polarizability: 30.544632 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true