1-amino-4-(4-iodophenyl)piperazine-2,5-dione

• ChemBase ID: 85555
• Molecular Formular: C10H10IN3O2
• Molecular Mass: 331.10977
• Monoisotopic Mass: 330.98177458
• SMILES: N1(c2ccc(cc2)I)C(=O)CN(C(=O)C1)N
• Canonical SMILES: NN1CC(=O)N(CC1=O)c1ccc(cc1)I
• InChI: InChI=1S/C10H10IN3O2/c11-7-1-3-8(4-2-7)13-5-10(16)14(12)6-9(13)15/h1-4H,5-6,12H2
• InChIKey: BENJVTDYOFNSDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4-(4-iodophenyl)piperazine-2,5-dione
• IUPAC Traditional name: 1-amino-4-(4-iodophenyl)piperazine-2,5-dione
• Synonyms: 1-amino-4-(4-iodophenyl)piperazine-2,5-dione

Database IDs

• MDL Number: MFCD00112137
• PubChem SID: 162072671
• PubChem CID: 2795432

CALCULATED PROPERTIES

• Acid pKa: 13.680852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30253458
• LogD (pH = 7.4): 0.30352396
• Log P: 0.30353683
• Molar Refractivity: 68.1279 cm^3
• Polarizability: 26.096905 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true