1-(prop-2-en-1-yl)imidazolidine-2,4,5-trione

• ChemBase ID: 234567
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: N1(C(=O)NC(=O)C1=O)CC=C
• Canonical SMILES: C=CCN1C(=O)NC(=O)C1=O
• InChI: InChI=1S/C6H6N2O3/c1-2-3-8-5(10)4(9)7-6(8)11/h2H,1,3H2,(H,7,9,11)
• InChIKey: SKHLVUPSTBNLMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-en-1-yl)imidazolidine-2,4,5-trione
• IUPAC Traditional name: 1-(prop-2-en-1-yl)imidazolidine-2,4,5-trione
• Synonyms: 1-allylimidazolidine-2,4,5-trione

Database IDs

• MDL Number: MFCD05273653
• PubChem SID: 164290477
• PubChem CID: 2110938

CALCULATED PROPERTIES

• Acid pKa: 7.327109
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25509667
• LogD (pH = 7.4): -0.581936
• Log P: -0.2487515
• Molar Refractivity: 35.485 cm^3
• Polarizability: 13.457842 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.2

Product Information

• Purity: 95%