1-(2-chloroethyl)-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 307280
• Molecular Formular: C5H7ClN2O
• Molecular Mass: 146.57488
• Monoisotopic Mass: 146.02469053
• SMILES: c1(=O)n(cc[nH]1)CCCl
• Canonical SMILES: ClCCn1cc[nH]c1=O
• InChI: InChI=1S/C5H7ClN2O/c6-1-3-8-4-2-7-5(8)9/h2,4H,1,3H2,(H,7,9)
• InChIKey: XNTHDQDMSUWQKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 1-(2-chloroethyl)-3H-imidazol-2-one
• Synonyms: 1-(2-chloroethyl)-1,3-dihydro-2H-imidazol-2-one

Database IDs

• CAS Number: 938459-07-5
• MDL Number: MFCD20502556

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.52028894
• LogD (pH = 7.4): 0.5201499
• Log P: 0.52029073
• Molar Refractivity: 34.5846 cm^3
• Polarizability: 13.233594 Å^3
• Polar Surface Area: 32.34 Å^2