N-[4-(hydrazinecarbonyl)phenyl]-2-methylpropanamide

• ChemBase ID: 21663
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: C(=O)(Nc1ccc(C(=O)NN)cc1)C(C)C
• Canonical SMILES: NNC(=O)c1ccc(cc1)NC(=O)C(C)C
• InChI: InChI=1S/C11H15N3O2/c1-7(2)10(15)13-9-5-3-8(4-6-9)11(16)14-12/h3-7H,12H2,1-2H3,(H,13,15)(H,14,16)
• InChIKey: HOULIXFTBYXIJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(hydrazinecarbonyl)phenyl]-2-methylpropanamide
• IUPAC Traditional name: N-[4-(hydrazinecarbonyl)phenyl]-2-methylpropanamide
• Synonyms: N-[4-(Hydrazinocarbonyl)phenyl]-2-methylpropanamide

Database IDs

• MDL Number: MFCD05023203
• PubChem SID: 160984970
• PubChem CID: 952336

CALCULATED PROPERTIES

• Acid pKa: 13.392792
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0077454
• LogD (pH = 7.4): 1.0086312
• Log P: 1.0086429
• Molar Refractivity: 63.6849 cm^3
• Polarizability: 23.16038 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false