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

• ChemBase ID: 256457
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: N1(C(=O)NC(C1=O)(C)C)CCC#N
• Canonical SMILES: N#CCCN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C8H11N3O2/c1-8(2)6(12)11(5-3-4-9)7(13)10-8/h3,5H2,1-2H3,(H,10,13)
• InChIKey: YVFPANAAHOFIGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06382836
• PubChem SID: 164312367
• PubChem CID: 597160

CALCULATED PROPERTIES

• Acid pKa: 9.392695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45212433
• LogD (pH = 7.4): -0.4564133
• Log P: -0.45206937
• Molar Refractivity: 44.9133 cm^3
• Polarizability: 17.096064 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.115

Product Information

• Purity: 95%