3-(hydrazinecarbonyl)-N-(4-methylphenyl)propanamide

• ChemBase ID: 33243
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: C(=O)(Nc1ccc(cc1)C)CCC(=O)NN
• Canonical SMILES: NNC(=O)CCC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C11H15N3O2/c1-8-2-4-9(5-3-8)13-10(15)6-7-11(16)14-12/h2-5H,6-7,12H2,1H3,(H,13,15)(H,14,16)
• InChIKey: HIYONTTUXHSTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydrazinecarbonyl)-N-(4-methylphenyl)propanamide
• IUPAC Traditional name: 3-(hydrazinecarbonyl)-N-(4-methylphenyl)propanamide
• Synonyms: 4-Hydrazino-N-(4-methylphenyl)-4-oxobutanamide

Database IDs

• MDL Number: MFCD02255633
• PubChem SID: 160996550
• PubChem CID: 23917691

CALCULATED PROPERTIES

• Acid pKa: 12.593487
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.44454265
• LogD (pH = 7.4): 0.44580337
• Log P: 0.445822
• Molar Refractivity: 63.1618 cm^3
• Polarizability: 23.30065 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