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

• ChemBase ID: 254749
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC#N
• Canonical SMILES: N#CCN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C7H9N3O2/c1-7(2)5(11)10(4-3-8)6(12)9-7/h4H2,1-2H3,(H,9,12)
• InChIKey: QIQDOQQFFVXNSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863364
• PubChem SID: 164310659
• PubChem CID: 28368109

CALCULATED PROPERTIES

• Acid pKa: 7.234361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.69692403
• LogD (pH = 7.4): -1.0735886
• 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: 155 - 157°C
• Hydrophobicity(logP): -1.644

Product Information

• Purity: 95%