2,3,3-trimethyl-5-oxopyrrolidine-2-carbonitrile

• ChemBase ID: 181349
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: C1(NC(=O)CC1(C)C)(C#N)C
• Canonical SMILES: N#CC1(C)NC(=O)CC1(C)C
• InChI: InChI=1S/C8H12N2O/c1-7(2)4-6(11)10-8(7,3)5-9/h4H2,1-3H3,(H,10,11)
• InChIKey: XSNDYKMDVGHMMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trimethyl-5-oxopyrrolidine-2-carbonitrile
• IUPAC Traditional name: 2,3,3-trimethyl-5-oxopyrrolidine-2-carbonitrile

Database IDs

• PubChem SID: 164237259
• PubChem CID: 544773

CALCULATED PROPERTIES

• Acid pKa: 6.9999375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3320594
• LogD (pH = 7.4): -0.09215809
• Log P: 0.34401873
• Molar Refractivity: 40.6501 cm^3
• Polarizability: 15.804878 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds