2,6-dichloro-4-{[2-(4-iodophenyl)hydrazin-1-ylidene]methyl}pyridine

• ChemBase ID: 84490
• Molecular Formular: C12H8Cl2IN3
• Molecular Mass: 392.02249
• Monoisotopic Mass: 390.91400063
• SMILES: n1c(cc(cc1Cl)/C=N/Nc1ccc(cc1)I)Cl
• Canonical SMILES: Ic1ccc(cc1)N/N=C/c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C12H8Cl2IN3/c13-11-5-8(6-12(14)17-11)7-16-18-10-3-1-9(15)2-4-10/h1-7,18H
• InChIKey: NDNJGQBKWONSAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-{[2-(4-iodophenyl)hydrazin-1-ylidene]methyl}pyridine
• IUPAC Traditional name: 2,6-dichloro-4-{[2-(4-iodophenyl)hydrazin-1-ylidene]methyl}pyridine
• Synonyms: 2,6-dichloroisonicotinaldehyde 4-(4-iodophenyl)hydrazone

Database IDs

• MDL Number: MFCD00662328
• PubChem SID: 162071606
• PubChem CID: 5709572

CALCULATED PROPERTIES

• Acid pKa: 17.030573
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.157663
• LogD (pH = 7.4): 5.160193
• Log P: 5.1603284
• Molar Refractivity: 87.3175 cm^3
• Polarizability: 31.815863 Å^3
• Polar Surface Area: 37.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false