1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonitrile

• ChemBase ID: 43957
• Molecular Formular: C11H9ClN2O
• Molecular Mass: 220.65496
• Monoisotopic Mass: 220.0403406
• SMILES: c1cc(ccc1N1C(=O)C(CC1)C#N)Cl
• Canonical SMILES: N#CC1CCN(C1=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H9ClN2O/c12-9-1-3-10(4-2-9)14-6-5-8(7-13)11(14)15/h1-4,8H,5-6H2
• InChIKey: OKPAZZYGDHLPBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonitrile
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonitrile
• Synonyms: 1-(4-Chlorophenyl)-2-oxo-3-pyrrolidinecarbonitrile; 1-(4-Chlorophenyl)-2-oxopyrrolidine-3-carbonitrile

Database IDs

• MDL Number: MFCD09817456
• PubChem SID: 162048720
• PubChem CID: 16108681

CALCULATED PROPERTIES

• Acid pKa: 8.830825
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6984973
• LogD (pH = 7.4): 1.6830722
• Log P: 1.6986977
• Molar Refractivity: 57.008 cm^3
• Polarizability: 21.738565 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%