2,3-dichloro-4-[2-(3,5-dichlorophenyl)hydrazin-1-ylidene]but-2-enoic acid

• ChemBase ID: 79106
• Molecular Formular: C10H6Cl4N2O2
• Molecular Mass: 327.97884
• Monoisotopic Mass: 325.91833816
• SMILES: N(=C\C(=C(\C(=O)O)/Cl)\Cl)/Nc1cc(cc(c1)Cl)Cl
• Canonical SMILES: Cl/C(=C(\C(=O)O)/Cl)/C=N/Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C10H6Cl4N2O2/c11-5-1-6(12)3-7(2-5)16-15-4-8(13)9(14)10(17)18/h1-4,16H,(H,17,18)
• InChIKey: NQHDYNUNPHEATI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-4-[2-(3,5-dichlorophenyl)hydrazin-1-ylidene]but-2-enoic acid
• IUPAC Traditional name: 2,3-dichloro-4-[2-(3,5-dichlorophenyl)hydrazin-1-ylidene]but-2-enoic acid
• Synonyms: 2,3-dichloro-4-[2-(3,5-dichlorophenyl)hydrazono]but-2-enoic acid

Database IDs

• MDL Number: MFCD00113242
• PubChem SID: 162043869
• PubChem CID: 9582110

CALCULATED PROPERTIES

• Acid pKa: 2.972715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.39444
• LogD (pH = 7.4): 0.4212182
• Log P: 3.6863568
• Molar Refractivity: 74.6115 cm^3
• Polarizability: 27.554956 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true