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

• ChemBase ID: 33248
• Molecular Formular: C10H12BrN3O2
• Molecular Mass: 286.12518
• Monoisotopic Mass: 285.01128864
• SMILES: C(=O)(Nc1ccc(Br)cc1)CCC(=O)NN
• Canonical SMILES: NNC(=O)CCC(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C10H12BrN3O2/c11-7-1-3-8(4-2-7)13-9(15)5-6-10(16)14-12/h1-4H,5-6,12H2,(H,13,15)(H,14,16)
• InChIKey: BEWJAMLNVKMYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-bromophenyl)-3-(hydrazinecarbonyl)propanamide
• IUPAC Traditional name: N-(4-bromophenyl)-3-(hydrazinecarbonyl)propanamide
• Synonyms: N-(4-Bromophenyl)-4-hydrazino-4-oxobutanamide

Database IDs

• MDL Number: MFCD02255632
• PubChem SID: 160996555
• PubChem CID: 25219128

CALCULATED PROPERTIES

• Acid pKa: 11.828128
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6998735
• LogD (pH = 7.4): 0.70112246
• Log P: 0.7011533
• Molar Refractivity: 65.7434 cm^3
• Polarizability: 24.431925 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