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

• ChemBase ID: 84306
• Molecular Formular: C12H8Cl2IN3O
• Molecular Mass: 408.02189
• Monoisotopic Mass: 406.90891525
• SMILES: n1c(cc(cc1Cl)C(=O)NNc1ccc(cc1)I)Cl
• Canonical SMILES: Ic1ccc(cc1)NNC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C12H8Cl2IN3O/c13-10-5-7(6-11(14)16-10)12(19)18-17-9-3-1-8(15)2-4-9/h1-6,17H,(H,18,19)
• InChIKey: OFFBTVQGBSOROM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00114236
• PubChem SID: 162071422
• PubChem CID: 2781861

CALCULATED PROPERTIES

• Acid pKa: 12.560971
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.2858047
• LogD (pH = 7.4): 4.2858024
• Log P: 4.2858047
• Molar Refractivity: 87.7548 cm^3
• Polarizability: 32.21976 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true