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

• ChemBase ID: 60476
• Molecular Formular: C10H12IN3O2
• Molecular Mass: 333.12565
• Monoisotopic Mass: 332.99742464
• SMILES: C(=O)(Nc1ccc(I)cc1)CCC(=O)NN
• Canonical SMILES: NNC(=O)CCC(=O)Nc1ccc(cc1)I
• InChI: InChI=1S/C10H12IN3O2/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: ZXCPJTOAPZUSOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02255636
• PubChem SID: 162026217
• PubChem CID: 56760763

CALCULATED PROPERTIES

• Acid pKa: 11.81438
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.86006534
• LogD (pH = 7.4): 0.8613139
• Log P: 0.8613451
• Molar Refractivity: 71.4831 cm^3
• Polarizability: 26.787785 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