ethyl 2-[(4-chlorophenyl)formohydrazido]-2-oxoacetate

• ChemBase ID: 86521
• Molecular Formular: C11H11ClN2O4
• Molecular Mass: 270.66904
• Monoisotopic Mass: 270.04073452
• SMILES: N(C(=O)C(=O)OCC)NC(=O)c1ccc(cc1)Cl
• Canonical SMILES: CCOC(=O)C(=O)NNC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H11ClN2O4/c1-2-18-11(17)10(16)14-13-9(15)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3,(H,13,15)(H,14,16)
• InChIKey: WWOKPYNTSWNFQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-chlorophenyl)formohydrazido]-2-oxoacetate
• IUPAC Traditional name: ethyl 2-[(4-chlorophenyl)formohydrazido]-2-oxoacetate
• Synonyms: ethyl 2-[2-(4-chlorobenzoyl)hydrazino]-2-oxoacetate

Database IDs

• MDL Number: MFCD00208014
• PubChem SID: 162073637
• PubChem CID: 2799197

CALCULATED PROPERTIES

• Acid pKa: 8.02107
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5329537
• LogD (pH = 7.4): 1.4526293
• Log P: 1.5341109
• Molar Refractivity: 64.1197 cm^3
• Polarizability: 24.543404 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true