2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2-methylpropanenitrile

• ChemBase ID: 270849
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: N1(C(=O)C=CC1=O)C(C#N)(C)C
• Canonical SMILES: N#CC(N1C(=O)C=CC1=O)(C)C
• InChI: InChI=1S/C8H8N2O2/c1-8(2,5-9)10-6(11)3-4-7(10)12/h3-4H,1-2H3
• InChIKey: NZEBCGFMZWESPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2-methylpropanenitrile
• IUPAC Traditional name: 2-(2,5-dioxopyrrol-1-yl)-2-methylpropanenitrile
• Synonyms: 2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2-methylpropanenitrile

Database IDs

• MDL Number: MFCD12792057
• PubChem SID: 164326759
• PubChem CID: 50986326

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.12523544
• LogD (pH = 7.4): 0.12523544
• Log P: 0.12523544
• Molar Refractivity: 42.5192 cm^3
• Polarizability: 15.682002 Å^3
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.261

Product Information

• Purity: 95%