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

• ChemBase ID: 79107
• Molecular Formular: C10H7Cl2N3O4
• Molecular Mass: 304.08628
• Monoisotopic Mass: 302.98136108
• SMILES: [N+](=O)(c1ccc(cc1)N/N=C/C(=C(/C(=O)O)\Cl)/Cl)[O-]
• Canonical SMILES: OC(=O)/C(=C(/C=N/Nc1ccc(cc1)[N+](=O)[O-])\Cl)/Cl
• InChI: InChI=1S/C10H7Cl2N3O4/c11-8(9(12)10(16)17)5-13-14-6-1-3-7(4-2-6)15(18)19/h1-5,14H,(H,16,17)
• InChIKey: IPZTWAULIXCHDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00177810
• PubChem SID: 162043870
• PubChem CID: 9582111

CALCULATED PROPERTIES

• Acid pKa: 3.096226
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.23348369
• LogD (pH = 7.4): -0.8326442
• Log P: 2.3376236
• Molar Refractivity: 72.3266 cm^3
• Polarizability: 25.679949 Å^3
• Polar Surface Area: 107.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true