4-ethyl-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 238789
• Molecular Formular: C5H8N2O
• Molecular Mass: 112.12982
• Monoisotopic Mass: 112.06366289
• SMILES: c1(=O)[nH]c(c[nH]1)CC
• Canonical SMILES: CCc1c[nH]c(=O)[nH]1
• InChI: InChI=1S/C5H8N2O/c1-2-4-3-6-5(8)7-4/h3H,2H2,1H3,(H2,6,7,8)
• InChIKey: YNKXUNTWNWDIED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 4-ethyl-1,3-dihydroimidazol-2-one
• Synonyms: 4-ethyl-2,3-dihydro-1H-imidazol-2-one

Database IDs

• MDL Number: MFCD00138066
• PubChem SID: 164294699
• PubChem CID: 15567528

CALCULATED PROPERTIES

• Acid pKa: 10.851095
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.35671812
• LogD (pH = 7.4): 0.3565778
• Log P: 0.3567199
• Molar Refractivity: 30.6877 cm^3
• Polarizability: 11.336106 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.332

Product Information

• Purity: 95%