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

• ChemBase ID: 60368
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: C1C(=O)N(CC1C(=O)NN)c1ccc(cc1)C
• Canonical SMILES: NNC(=O)C1CN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C12H15N3O2/c1-8-2-4-10(5-3-8)15-7-9(6-11(15)16)12(17)14-13/h2-5,9H,6-7,13H2,1H3,(H,14,17)
• InChIKey: HJVPNXSPVGYLCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-5-oxopyrrolidine-3-carbohydrazide
• IUPAC Traditional name: 1-(4-methylphenyl)-5-oxopyrrolidine-3-carbohydrazide
• Synonyms: 1-(4-Methylphenyl)-5-oxopyrrolidine-3-carbohydrazide

Database IDs

• MDL Number: MFCD00981129
• PubChem SID: 162026109
• PubChem CID: 2851606

CALCULATED PROPERTIES

• Acid pKa: 12.673989
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.08942647
• LogD (pH = 7.4): 0.090662375
• Log P: 0.09068027
• Molar Refractivity: 64.3656 cm^3
• Polarizability: 24.415041 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