1-(3-chloro-4-methylphenyl)imidazolidin-2-one

• ChemBase ID: 84696
• Molecular Formular: C10H11ClN2O
• Molecular Mass: 210.66014
• Monoisotopic Mass: 210.05599066
• SMILES: N1(c2cc(c(cc2)C)Cl)C(=O)NCC1
• Canonical SMILES: O=C1NCCN1c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C10H11ClN2O/c1-7-2-3-8(6-9(7)11)13-5-4-12-10(13)14/h2-3,6H,4-5H2,1H3,(H,12,14)
• InChIKey: DKSGHEFILYXKBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methylphenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(3-chloro-4-methylphenyl)imidazolidin-2-one
• Synonyms: 1-(3-Chloro-4-methylphenyl)tetrahydro-2H-imidazol-2-one; 1-(3-Chloro-4-methylphenyl)imidazolidin-2-one

Database IDs

• MDL Number: MFCD09998747
• PubChem SID: 162071812
• PubChem CID: 28875312

CALCULATED PROPERTIES

• Acid pKa: 15.585224
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.911094
• LogD (pH = 7.4): 1.911094
• Log P: 1.911094
• Molar Refractivity: 55.4873 cm^3
• Polarizability: 21.10934 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant