1-(4-amino-2-chlorobenzoyl)imidazolidin-2-one

• ChemBase ID: 121247
• Molecular Formular: C10H10ClN3O2
• Molecular Mass: 239.6583
• Monoisotopic Mass: 239.04615426
• SMILES: N1(C(=O)c2c(cc(cc2)N)Cl)C(=O)NCC1
• Canonical SMILES: Nc1ccc(c(c1)Cl)C(=O)N1CCNC1=O
• InChI: InChI=1S/C10H10ClN3O2/c11-8-5-6(12)1-2-7(8)9(15)14-4-3-13-10(14)16/h1-2,5H,3-4,12H2,(H,13,16)
• InChIKey: GCELMZWFZLXBDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-2-chlorobenzoyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(4-amino-2-chlorobenzoyl)imidazolidin-2-one
• Synonyms: 1-(4-amino-2-chlorobenzoyl)imidazolidin-2-one

Database IDs

• PubChem SID: 162215600
• PubChem CID: 60176202

CALCULATED PROPERTIES

• Acid pKa: 12.379229
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.52947736
• LogD (pH = 7.4): 0.52988505
• Log P: 0.52989477
• Molar Refractivity: 60.7086 cm^3
• Polarizability: 22.298286 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true