2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetonitrile

• ChemBase ID: 274181
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: N1C(=O)N(C(C1=O)(C)C)CC#N
• Canonical SMILES: N#CCN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C7H9N3O2/c1-7(2)5(11)9-6(12)10(7)4-3-8/h4H2,1-2H3,(H,9,11,12)
• InChIKey: ZPPPTNFEUBIOKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917254
• PubChem SID: 164330091
• PubChem CID: 54593057

CALCULATED PROPERTIES

• Acid pKa: 8.333536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6897115
• LogD (pH = 7.4): -0.73637843
• Log P: -0.6890821
• Molar Refractivity: 40.2139 cm^3
• Polarizability: 15.278889 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): -0.426

Product Information

• Purity: 95%