1-amino-4-(3,5-dichlorophenyl)piperazine-2,5-dione

• ChemBase ID: 85554
• Molecular Formular: C10H9Cl2N3O2
• Molecular Mass: 274.10336
• Monoisotopic Mass: 273.0071819
• SMILES: N1(c2cc(cc(c2)Cl)Cl)C(=O)CN(C(=O)C1)N
• Canonical SMILES: NN1CC(=O)N(CC1=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C10H9Cl2N3O2/c11-6-1-7(12)3-8(2-6)14-4-10(17)15(13)5-9(14)16/h1-3H,4-5,13H2
• InChIKey: OCPMLKBGXKGHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4-(3,5-dichlorophenyl)piperazine-2,5-dione
• IUPAC Traditional name: 1-amino-4-(3,5-dichlorophenyl)piperazine-2,5-dione
• Synonyms: 1-amino-4-(3,5-dichlorophenyl)piperazine-2,5-dione

Database IDs

• MDL Number: MFCD00112132
• PubChem SID: 162072670
• PubChem CID: 2795431

CALCULATED PROPERTIES

• Acid pKa: 13.675322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58167946
• LogD (pH = 7.4): 0.58266884
• Log P: 0.5826817
• Molar Refractivity: 64.375 cm^3
• Polarizability: 24.69464 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true