5-oxo-1-phenylpyrrolidine-3-carbohydrazide

• ChemBase ID: 56089
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: NNC(=O)C1CN(C(=O)C1)c1ccccc1
• Canonical SMILES: NNC(=O)C1CN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C11H13N3O2/c12-13-11(16)8-6-10(15)14(7-8)9-4-2-1-3-5-9/h1-5,8H,6-7,12H2,(H,13,16)
• InChIKey: BBWDQMIHVPBFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-phenylpyrrolidine-3-carbohydrazide
• IUPAC Traditional name: 5-oxo-1-phenylpyrrolidine-3-carbohydrazide
• Synonyms: 5-Oxo-1-phenylpyrrolidine-3-carbohydrazide

Database IDs

• MDL Number: MFCD04225488
• PubChem SID: 162060852
• PubChem CID: 3528512

CALCULATED PROPERTIES

• Acid pKa: 12.570674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.42399493
• LogD (pH = 7.4): -0.4227596
• Log P: -0.42274112
• Molar Refractivity: 59.3244 cm^3
• Polarizability: 22.655031 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