6-chloro-N'-[(2,6-dichlorophenyl)methylidene]pyridine-3-carbohydrazide

• ChemBase ID: 86237
• Molecular Formular: C13H8Cl3N3O
• Molecular Mass: 328.58112
• Monoisotopic Mass: 326.97329493
• SMILES: n1c(ccc(c1)C(=O)N/N=C/c1c(cccc1Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(cn1)C(=O)N/N=C/c1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H8Cl3N3O/c14-10-2-1-3-11(15)9(10)7-18-19-13(20)8-4-5-12(16)17-6-8/h1-7H,(H,19,20)
• InChIKey: KBMNZDDTZRXECU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N'-[(2,6-dichlorophenyl)methylidene]pyridine-3-carbohydrazide
• IUPAC Traditional name: 6-chloro-N'-[(2,6-dichlorophenyl)methylidene]pyridine-3-carbohydrazide
• Synonyms: N'3-(2,6-dichlorobenzylidene)-6-chloropyridine-3-carbohydrazide

Database IDs

• MDL Number: MFCD00816742
• PubChem SID: 162073353
• PubChem CID: 9582949

CALCULATED PROPERTIES

• Acid pKa: 9.584988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7777412
• LogD (pH = 7.4): 3.7752695
• Log P: 3.7777736
• Molar Refractivity: 81.5543 cm^3
• Polarizability: 30.222124 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true