2,6-dichloro-N'-{[4-(dimethylamino)phenyl]methylidene}pyridine-4-carbohydrazide

• ChemBase ID: 80843
• Molecular Formular: C15H14Cl2N4O
• Molecular Mass: 337.20386
• Monoisotopic Mass: 336.05446645
• SMILES: n1c(cc(cc1Cl)C(=O)N/N=C/c1ccc(cc1)N(C)C)Cl
• Canonical SMILES: CN(c1ccc(cc1)/C=N/NC(=O)c1cc(Cl)nc(c1)Cl)C
• InChI: InChI=1S/C15H14Cl2N4O/c1-21(2)12-5-3-10(4-6-12)9-18-20-15(22)11-7-13(16)19-14(17)8-11/h3-9H,1-2H3,(H,20,22)
• InChIKey: ZUOPNJZTWUXTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-N'-{[4-(dimethylamino)phenyl]methylidene}pyridine-4-carbohydrazide
• IUPAC Traditional name: 2,6-dichloro-N'-{[4-(dimethylamino)phenyl]methylidene}pyridine-4-carbohydrazide
• Synonyms: N'4-[4-(dimethylamino)benzylidene]-2,6-dichloropyridine-4-carbohydrazide

Database IDs

• MDL Number: MFCD00096951
• PubChem SID: 162067962
• PubChem CID: 9582127

CALCULATED PROPERTIES

• Acid pKa: 9.282651
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4828968
• LogD (pH = 7.4): 3.496701
• Log P: 3.5019498
• Molar Refractivity: 92.2394 cm^3
• Polarizability: 33.154434 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true