1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide

• ChemBase ID: 60373
• Molecular Formular: C11H12ClN3O2
• Molecular Mass: 253.68488
• Monoisotopic Mass: 253.06180432
• SMILES: C1C(=O)N(CC1C(=O)NN)c1ccc(cc1)Cl
• Canonical SMILES: NNC(=O)C1CN(C(=O)C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H12ClN3O2/c12-8-1-3-9(4-2-8)15-6-7(5-10(15)16)11(17)14-13/h1-4,7H,5-6,13H2,(H,14,17)
• InChIKey: CVBUBNCMYUNOGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide
• IUPAC Traditional name: 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide
• Synonyms: 1-(4-Chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide

Database IDs

• MDL Number: MFCD01429411
• PubChem SID: 162026114
• PubChem CID: 4002741

CALCULATED PROPERTIES

• Acid pKa: 11.775417
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1800493
• LogD (pH = 7.4): 0.18127121
• Log P: 0.18130356
• Molar Refractivity: 64.1292 cm^3
• Polarizability: 24.566656 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false