1-tert-butyl-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 85212
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: n1(c(=O)[nH]cc1)C(C)(C)C
• Canonical SMILES: CC(n1cc[nH]c1=O)(C)C
• InChI: InChI=1S/C7H12N2O/c1-7(2,3)9-5-4-8-6(9)10/h4-5H,1-3H3,(H,8,10)
• InChIKey: YLCYXQVKVQEOKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00832222
• PubChem SID: 162072328
• PubChem CID: 3613300

CALCULATED PROPERTIES

• Acid pKa: 11.208497
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.90975976
• LogD (pH = 7.4): 0.9096981
• Log P: 0.90976053
• Molar Refractivity: 39.0469 cm^3
• Polarizability: 15.003655 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true