3-bromo-N'-(2,6-dichloropyridine-4-carbonyl)propanehydrazide

• ChemBase ID: 81477
• Molecular Formular: C9H8BrCl2N3O2
• Molecular Mass: 340.98872
• Monoisotopic Mass: 338.91769387
• SMILES: n1c(cc(cc1Cl)C(=O)NNC(=O)CCBr)Cl
• Canonical SMILES: BrCCC(=O)NNC(=O)c1cc(Cl)nc(c1)Cl
• InChI: InChI=1S/C9H8BrCl2N3O2/c10-2-1-8(16)14-15-9(17)5-3-6(11)13-7(12)4-5/h3-4H,1-2H2,(H,14,16)(H,15,17)
• InChIKey: DWOOAGYXBFTLGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N'-(2,6-dichloropyridine-4-carbonyl)propanehydrazide
• IUPAC Traditional name: 3-bromo-N'-(2,6-dichloropyridine-4-carbonyl)propanehydrazide
• Synonyms: N'4-(3-bromopropanoyl)-2,6-dichloro-4-pyridinecarbohydrazide

Database IDs

• MDL Number: MFCD01313737
• PubChem SID: 162068596
• PubChem CID: 2777372

CALCULATED PROPERTIES

• Acid pKa: 7.106157
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6156602
• LogD (pH = 7.4): 1.240617
• Log P: 1.6250598
• Molar Refractivity: 70.0137 cm^3
• Polarizability: 26.028059 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true