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

• ChemBase ID: 79228
• Molecular Formular: C10H6Cl4N2O2
• Molecular Mass: 327.97884
• Monoisotopic Mass: 325.91833816
• SMILES: N(=C\C(=C(\C(=O)O)/Cl)\Cl)/Nc1ccc(cc1Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)N/N=C/C(=C(/C(=O)O)\Cl)/Cl
• InChI: InChI=1S/C10H6Cl4N2O2/c11-5-1-2-8(6(12)3-5)16-15-4-7(13)9(14)10(17)18/h1-4,16H,(H,17,18)
• InChIKey: SBSRULZLMIEKQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01763582
• PubChem SID: 162043991
• PubChem CID: 9582116

CALCULATED PROPERTIES

• Acid pKa: 3.091653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5092918
• LogD (pH = 7.4): 0.4366051
• Log P: 3.7094612
• Molar Refractivity: 74.6115 cm^3
• Polarizability: 27.553312 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true