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

• ChemBase ID: 84202
• Molecular Formular: C13H9Cl2N3O
• Molecular Mass: 294.13606
• Monoisotopic Mass: 293.01226728
• SMILES: n1c(cc(cc1Cl)C(=O)N/N=C/c1ccccc1)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)N/N=C/c1ccccc1
• InChI: InChI=1S/C13H9Cl2N3O/c14-11-6-10(7-12(15)17-11)13(19)18-16-8-9-4-2-1-3-5-9/h1-8H,(H,18,19)
• InChIKey: WYNSVQJJKMRJOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N'-(phenylmethylidene)pyridine-4-carbohydrazide
• IUPAC Traditional name: 2,6-dichloro-N'-(phenylmethylidene)pyridine-4-carbohydrazide
• Synonyms: N'4-benzylidene-2,6-dichloropyridine-4-carbohydrazide

Database IDs

• MDL Number: MFCD00124806
• PubChem SID: 162071318
• PubChem CID: 9582334

CALCULATED PROPERTIES

• Acid pKa: 9.282553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.393839
• LogD (pH = 7.4): 3.3889
• Log P: 3.393906
• Molar Refractivity: 77.8108 cm^3
• Polarizability: 28.33563 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true