2-[2-(5-chloro-2,4-dinitrophenyl)hydrazin-1-ylidene]propanoic acid

• ChemBase ID: 83424
• Molecular Formular: C9H7ClN4O6
• Molecular Mass: 302.62808
• Monoisotopic Mass: 302.00541164
• SMILES: [N+](=O)(c1cc(c(cc1N/N=C(/C(=O)O)\C)Cl)[N+](=O)[O-])[O-]
• Canonical SMILES: OC(=O)/C(=N/Nc1cc(Cl)c(cc1[N+](=O)[O-])[N+](=O)[O-])/C
• InChI: InChI=1S/C9H7ClN4O6/c1-4(9(15)16)11-12-6-2-5(10)7(13(17)18)3-8(6)14(19)20/h2-3,12H,1H3,(H,15,16)
• InChIKey: UUVGBPKCJULNMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-chloro-2,4-dinitrophenyl)hydrazin-1-ylidene]propanoic acid
• IUPAC Traditional name: 2-[2-(5-chloro-2,4-dinitrophenyl)hydrazin-1-ylidene]propanoic acid
• Synonyms: 2-[2-(5-Chloro-2,4-dinitrophenyl)hydrazono]propanoic acid

Database IDs

• MDL Number: MFCD00100927
• PubChem SID: 162070542
• PubChem CID: 9554324

CALCULATED PROPERTIES

• Acid pKa: 2.2681508
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.26133078
• LogD (pH = 7.4): -0.19956143
• Log P: 3.3147516
• Molar Refractivity: 69.1816 cm^3
• Polarizability: 24.340214 Å^3
• Polar Surface Area: 153.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true