3-(2-oxopyrrolidin-1-yl)benzonitrile

• ChemBase ID: 257541
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: N1(C(=O)CCC1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C11H10N2O/c12-8-9-3-1-4-10(7-9)13-6-2-5-11(13)14/h1,3-4,7H,2,5-6H2
• InChIKey: WYBNXZKAPWZJRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxopyrrolidin-1-yl)benzonitrile
• IUPAC Traditional name: 3-(2-oxopyrrolidin-1-yl)benzonitrile
• Synonyms: 3-(2-oxopyrrolidin-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD09950471
• PubChem SID: 164313451
• PubChem CID: 24710657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1581213
• LogD (pH = 7.4): 1.1581213
• Log P: 1.1581213
• Molar Refractivity: 52.6538 cm^3
• Polarizability: 19.989386 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C
• Hydrophobicity(logP): 1.86

Product Information

• Purity: 95%