3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)benzonitrile

• ChemBase ID: 235546
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: N1(C(=O)NC(C1=O)(C)C)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)N1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C12H11N3O2/c1-12(2)10(16)15(11(17)14-12)9-5-3-4-8(6-9)7-13/h3-6H,1-2H3,(H,14,17)
• InChIKey: PNJNHUUNDQZVQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)benzonitrile
• IUPAC Traditional name: 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)benzonitrile
• Synonyms: 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD13326127
• PubChem SID: 164291456
• PubChem CID: 61265930

CALCULATED PROPERTIES

• Acid pKa: 15.009765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2890403
• LogD (pH = 7.4): 1.2890403
• Log P: 1.2890403
• Molar Refractivity: 60.6492 cm^3
• Polarizability: 23.064335 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.515

Product Information

• Purity: 95%