1-(prop-2-yn-1-yl)imidazolidin-2-one

• ChemBase ID: 241007
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: C1(=O)N(CC#C)CCN1
• Canonical SMILES: C(C#C)N1CCNC1=O
• InChI: InChI=1S/C6H8N2O/c1-2-4-8-5-3-7-6(8)9/h1H,3-5H2,(H,7,9)
• InChIKey: CJTPKXKFJLIBBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-yn-1-yl)imidazolidin-2-one
• IUPAC Traditional name: 1-(prop-2-yn-1-yl)imidazolidin-2-one
• Synonyms: 1-(prop-2-yn-1-yl)imidazolidin-2-one

Database IDs

• MDL Number: MFCD14638386
• PubChem SID: 164296917
• PubChem CID: 15669657

CALCULATED PROPERTIES

• Acid pKa: 13.8643875
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6362476
• LogD (pH = 7.4): -0.6362477
• Log P: -0.6362476
• Molar Refractivity: 33.4439 cm^3
• Polarizability: 12.331012 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.296

Product Information

• Purity: 95%