2,6-dichloro-N'-(pyridin-3-ylmethylidene)pyridine-4-carbohydrazide

• ChemBase ID: 84204
• Molecular Formular: C12H8Cl2N4O
• Molecular Mass: 295.12412
• Monoisotopic Mass: 294.00751626
• SMILES: n1c(cc(cc1Cl)C(=O)N/N=C/c1cccnc1)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)N/N=C/c1cccnc1
• InChI: InChI=1S/C12H8Cl2N4O/c13-10-4-9(5-11(14)17-10)12(19)18-16-7-8-2-1-3-15-6-8/h1-7H,(H,18,19)
• InChIKey: UYBOAQATSARGSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N'-(pyridin-3-ylmethylidene)pyridine-4-carbohydrazide
• IUPAC Traditional name: 2,6-dichloro-N'-(pyridin-3-ylmethylidene)pyridine-4-carbohydrazide
• Synonyms: N'4-(3-pyridylmethylidene)-2,6-dichloropyridine-4-carbohydrazide

Database IDs

• MDL Number: MFCD00124808
• PubChem SID: 162071320
• PubChem CID: 9582336

CALCULATED PROPERTIES

• Acid pKa: 9.281354
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.148111
• LogD (pH = 7.4): 2.1708462
• Log P: 2.1762335
• Molar Refractivity: 75.6539 cm^3
• Polarizability: 27.484009 Å^3
• Polar Surface Area: 67.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true