N-[4-(hydrazinecarbonyl)phenyl]butanamide

• ChemBase ID: 21627
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: C(=O)(c1ccc(NC(=O)CCC)cc1)NN
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1)C(=O)NN
• InChI: InChI=1S/C11H15N3O2/c1-2-3-10(15)13-9-6-4-8(5-7-9)11(16)14-12/h4-7H,2-3,12H2,1H3,(H,13,15)(H,14,16)
• InChIKey: RJKMRXKKRPJLJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02105075
• PubChem SID: 160984934
• PubChem CID: 2106432

CALCULATED PROPERTIES

• Acid pKa: 13.50144
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.90932757
• LogD (pH = 7.4): 0.91021365
• Log P: 0.9102253
• Molar Refractivity: 63.7114 cm^3
• Polarizability: 23.160398 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