2-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid

• ChemBase ID: 30235
• Molecular Formular: C11H9ClN2O4
• Molecular Mass: 268.65316
• Monoisotopic Mass: 268.02508446
• SMILES: N1(C(=O)NC(C1=O)CC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CC1NC(=O)N(C1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H9ClN2O4/c12-6-1-3-7(4-2-6)14-10(17)8(5-9(15)16)13-11(14)18/h1-4,8H,5H2,(H,13,18)(H,15,16)
• InChIKey: UDOPITICNQWATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid
• IUPAC Traditional name: [1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid
• Synonyms: [1-(4-Chloro-phenyl)-2,5-dioxo-imidazolidin-4-yl]-acetic acid

Database IDs

• MDL Number: MFCD01746956
• PubChem SID: 160993542
• PubChem CID: 655649

CALCULATED PROPERTIES

• Acid pKa: 3.6588676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8761265
• LogD (pH = 7.4): -2.3591688
• Log P: 0.96241105
• Molar Refractivity: 61.0545 cm^3
• Polarizability: 23.78969 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false