4-{[2-(4-bromophenyl)hydrazin-1-ylidene]methyl}-2,6-dichloropyridine

• ChemBase ID: 84489
• Molecular Formular: C12H8BrCl2N3
• Molecular Mass: 345.02202
• Monoisotopic Mass: 342.92786463
• SMILES: n1c(cc(cc1Cl)/C=N/Nc1ccc(cc1)Br)Cl
• Canonical SMILES: Brc1ccc(cc1)N/N=C/c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C12H8BrCl2N3/c13-9-1-3-10(4-2-9)18-16-7-8-5-11(14)17-12(15)6-8/h1-7,18H
• InChIKey: JMWMZELLQWQVEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00662327
• PubChem SID: 162071605
• PubChem CID: 5709571

CALCULATED PROPERTIES

• Acid pKa: 17.024607
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9977293
• LogD (pH = 7.4): 5.000014
• Log P: 5.000137
• Molar Refractivity: 81.5778 cm^3
• Polarizability: 29.467787 Å^3
• Polar Surface Area: 37.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false