N-(4-iodophenyl)-3-oxobutanamide

• ChemBase ID: 274931
• Molecular Formular: C10H10INO2
• Molecular Mass: 303.09637
• Monoisotopic Mass: 302.97562657
• SMILES: C(=O)(CC(=O)C)Nc1ccc(I)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)I)CC(=O)C
• InChI: InChI=1S/C10H10INO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14)
• InChIKey: PHQKQZWGTMATIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00053248
• PubChem SID: 164330841
• PubChem CID: 954382

CALCULATED PROPERTIES

• Acid pKa: 10.719997
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.361752
• LogD (pH = 7.4): 2.361547
• Log P: 2.3617547
• Molar Refractivity: 64.1787 cm^3
• Polarizability: 24.182915 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 2.183

Product Information

• Purity: 95%