ethyl 3-[2-(5-chloro-2-nitrophenyl)hydrazin-1-ylidene]-3-ethoxypropanoate

• ChemBase ID: 84903
• Molecular Formular: C13H16ClN3O5
• Molecular Mass: 329.73624
• Monoisotopic Mass: 329.07784831
• SMILES: [N+](=O)(c1ccc(cc1N/N=C(/CC(=O)OCC)\OCC)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1N/N=C(\OCC)/CC(=O)OCC)Cl
• InChI: InChI=1S/C13H16ClN3O5/c1-3-21-12(8-13(18)22-4-2)16-15-10-7-9(14)5-6-11(10)17(19)20/h5-7,15H,3-4,8H2,1-2H3
• InChIKey: HHWCBFXEYVXXFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[2-(5-chloro-2-nitrophenyl)hydrazin-1-ylidene]-3-ethoxypropanoate
• IUPAC Traditional name: ethyl 3-[2-(5-chloro-2-nitrophenyl)hydrazin-1-ylidene]-3-ethoxypropanoate
• Synonyms: ethyl 3-[2-(5-chloro-2-nitrophenyl)hydrazono]-3-ethoxypropanoate

Database IDs

• MDL Number: MFCD00831811
• PubChem SID: 162072019
• PubChem CID: 5712136

CALCULATED PROPERTIES

• Acid pKa: 10.504183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9500127
• LogD (pH = 7.4): 3.9497337
• Log P: 3.9501135
• Molar Refractivity: 82.1593 cm^3
• Polarizability: 30.457338 Å^3
• Polar Surface Area: 105.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true