4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile

• ChemBase ID: 256598
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: N1(C(=O)NC(C1=O)(C)C)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C13H13N3O2/c1-13(2)11(17)16(12(18)15-13)8-10-5-3-9(7-14)4-6-10/h3-6H,8H2,1-2H3,(H,15,18)
• InChIKey: OZOHJPOTJVYPGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
• IUPAC Traditional name: 4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile
• Synonyms: 4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]benzonitrile

Database IDs

• MDL Number: MFCD09928169
• PubChem SID: 164312508
• PubChem CID: 18975934

CALCULATED PROPERTIES

• Acid pKa: 10.491959
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3555506
• LogD (pH = 7.4): 1.3552078
• Log P: 1.355555
• Molar Refractivity: 65.4842 cm^3
• Polarizability: 24.913115 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.174

Product Information

• Purity: 95%