3-(hydrazinecarbonyl)-N-phenylpropanamide

• ChemBase ID: 21609
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: C(=O)(Nc1ccccc1)CCC(=O)NN
• Canonical SMILES: NNC(=O)CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C10H13N3O2/c11-13-10(15)7-6-9(14)12-8-4-2-1-3-5-8/h1-5H,6-7,11H2,(H,12,14)(H,13,15)
• InChIKey: ROJPAFXOUKTQAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydrazinecarbonyl)-N-phenylpropanamide
• IUPAC Traditional name: 3-(hydrazinecarbonyl)-N-phenylpropanamide
• Synonyms: 4-Hydrazino-4-oxo-N-phenylbutanamide

Database IDs

• MDL Number: MFCD01990161
• PubChem SID: 160984916
• PubChem CID: 730470

CALCULATED PROPERTIES

• Acid pKa: 12.700215
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.06887873
• LogD (pH = 7.4): -0.06761748
• Log P: -0.06759938
• Molar Refractivity: 58.1206 cm^3
• Polarizability: 21.540386 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false