2-[2-(5-chloro-2-nitrophenyl)hydrazin-1-ylidene]pentanedioic acid

• ChemBase ID: 83425
• Molecular Formular: C11H10ClN3O6
• Molecular Mass: 315.6666
• Monoisotopic Mass: 315.02581274
• SMILES: [N+](=O)(c1ccc(cc1N/N=C(\C(=O)O)/CCC(=O)O)Cl)[O-]
• Canonical SMILES: OC(=O)CC/C(=N/Nc1cc(Cl)ccc1[N+](=O)[O-])/C(=O)O
• InChI: InChI=1S/C11H10ClN3O6/c12-6-1-3-9(15(20)21)8(5-6)14-13-7(11(18)19)2-4-10(16)17/h1,3,5,14H,2,4H2,(H,16,17)(H,18,19)
• InChIKey: ZVEIPQJMMWHBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-chloro-2-nitrophenyl)hydrazin-1-ylidene]pentanedioic acid
• IUPAC Traditional name: 2-[2-(5-chloro-2-nitrophenyl)hydrazin-1-ylidene]pentanedioic acid
• Synonyms: 2-[2-(5-chloro-2-nitrophenyl)hydrazono]pentanedioic acid

Database IDs

• MDL Number: MFCD00100928
• PubChem SID: 162070543
• PubChem CID: 9582283

CALCULATED PROPERTIES

• Acid pKa: 2.712279
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.5573032
• LogD (pH = 7.4): -3.7075865
• Log P: 3.1996303
• Molar Refractivity: 72.7502 cm^3
• Polarizability: 26.543566 Å^3
• Polar Surface Area: 144.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true