N'-(4-bromo-3-chlorophenyl)-2,6-dichloropyridine-4-carbohydrazide

• ChemBase ID: 84307
• Molecular Formular: C12H7BrCl3N3O
• Molecular Mass: 395.46648
• Monoisotopic Mass: 392.8838069
• SMILES: n1c(cc(cc1Cl)C(=O)NNc1cc(c(cc1)Br)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)NNc1ccc(c(c1)Cl)Br
• InChI: InChI=1S/C12H7BrCl3N3O/c13-8-2-1-7(5-9(8)14)18-19-12(20)6-3-10(15)17-11(16)4-6/h1-5,18H,(H,19,20)
• InChIKey: BBPGLIRDQQXFBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(4-bromo-3-chlorophenyl)-2,6-dichloropyridine-4-carbohydrazide
• IUPAC Traditional name: N'-(4-bromo-3-chlorophenyl)-2,6-dichloropyridine-4-carbohydrazide
• Synonyms: N'4-(4-bromo-3-chlorophenyl)-2,6-dichloropyridine-4-carbohydrazide

Database IDs

• MDL Number: MFCD00113833
• PubChem SID: 162071423
• PubChem CID: 2781863

CALCULATED PROPERTIES

• Acid pKa: 12.540628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7296576
• LogD (pH = 7.4): 4.729655
• Log P: 4.7296576
• Molar Refractivity: 86.8199 cm^3
• Polarizability: 31.854008 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true