2,3-dichloro-4-(2-phenylhydrazin-1-ylidene)but-2-enoic acid

• ChemBase ID: 79102
• Molecular Formular: C10H8Cl2N2O2
• Molecular Mass: 259.08872
• Monoisotopic Mass: 257.99628287
• SMILES: N(=C\C(=C(\C(=O)O)/Cl)\Cl)/Nc1ccccc1
• Canonical SMILES: Cl/C(=C(\C(=O)O)/Cl)/C=N/Nc1ccccc1
• InChI: InChI=1S/C10H8Cl2N2O2/c11-8(9(12)10(15)16)6-13-14-7-4-2-1-3-5-7/h1-6,14H,(H,15,16)
• InChIKey: UPOVJFRBUSNHPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-4-(2-phenylhydrazin-1-ylidene)but-2-enoic acid
• IUPAC Traditional name: 2,3-dichloro-4-(2-phenylhydrazin-1-ylidene)but-2-enoic acid
• Synonyms: 2,3-dichloro-4-(2-phenylhydrazono)but-2-enoic acid

Database IDs

• MDL Number: MFCD00117718
• PubChem SID: 162043865
• PubChem CID: 9555157

CALCULATED PROPERTIES

• Acid pKa: 3.5551689
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7150509
• LogD (pH = 7.4): -0.6777949
• Log P: 2.4502442
• Molar Refractivity: 65.0019 cm^3
• Polarizability: 23.62753 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true