1-(4-aminobenzoyl)imidazolidin-2-one

• ChemBase ID: 228063
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: N1(C(=O)NCC1)C(=O)c1ccc(N)cc1
• Canonical SMILES: O=C(N1CCNC1=O)c1ccc(cc1)N
• InChI: InChI=1S/C10H11N3O2/c11-8-3-1-7(2-4-8)9(14)13-6-5-12-10(13)15/h1-4H,5-6,11H2,(H,12,15)
• InChIKey: OYKRTSCEKPWHLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-aminobenzoyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(4-aminobenzoyl)imidazolidin-2-one

Database IDs

• PubChem SID: 164283973
• PubChem CID: 17956885

CALCULATED PROPERTIES

• Acid pKa: 13.341006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.075876206
• LogD (pH = 7.4): -0.074172154
• Log P: -0.074149884
• Molar Refractivity: 55.9038 cm^3
• Polarizability: 20.345966 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds