1-(propan-2-yl)imidazolidin-2-one

• ChemBase ID: 59275
• Molecular Formular: C6H12N2O
• Molecular Mass: 128.17228
• Monoisotopic Mass: 128.09496301
• SMILES: C1NC(=O)N(C1)C(C)C
• Canonical SMILES: CC(N1CCNC1=O)C
• InChI: InChI=1S/C6H12N2O/c1-5(2)8-4-3-7-6(8)9/h5H,3-4H2,1-2H3,(H,7,9)
• InChIKey: RTPNQRLGWKMEEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)imidazolidin-2-one
• IUPAC Traditional name: 1-isopropylimidazolidin-2-one
• Synonyms: 1-isopropyl-2-imidazolidinone; 1-Isopropylimidazolidin-2-one

Database IDs

• CAS Number: 21921-33-5
• MDL Number: MFCD17078891
• PubChem SID: 162064038
• PubChem CID: 21719015

CALCULATED PROPERTIES

• Acid pKa: 14.41701
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.09094765
• LogD (pH = 7.4): -0.090947665
• Log P: -0.09094763
• Molar Refractivity: 35.0311 cm^3
• Polarizability: 13.415068 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false