4-(2-oxopyrrolidin-1-yl)benzonitrile

• ChemBase ID: 250390
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: N1(C(=O)CCC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C11H10N2O/c12-8-9-3-5-10(6-4-9)13-7-1-2-11(13)14/h3-6H,1-2,7H2
• InChIKey: RDKSGTMGEPJKLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxopyrrolidin-1-yl)benzonitrile
• IUPAC Traditional name: 4-(2-oxopyrrolidin-1-yl)benzonitrile
• Synonyms: 4-(2-oxopyrrolidin-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD07345520
• PubChem SID: 164306300
• PubChem CID: 7131029

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: 19.98901 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.86

Product Information

• Purity: 95%