1-benzyl-5-oxo-2-phenylpyrrolidine-2-carbonitrile

C18H16N2O — CID 3727246

IUPAC1-benzyl-5-oxo-2-phenylpyrrolidine-2-carbonitrile
SMILESN#CC1(c2ccccc2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C18H16N2O/c19-14-18(16-9-5-2-6-10-16)12-11-17(21)20(18)13-15-7-3-1-4-8-15/h1-10H,11-13H2
InChIKeyZKHREHKKKDLFEU-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.23
Rot. Bonds3

About 1-benzyl-5-oxo-2-phenylpyrrolidine-2-carbonitrile

1-benzyl-5-oxo-2-phenylpyrrolidine-2-carbonitrile (PubChem CID 3727246) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-benzyl-5-oxo-2-phenylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-benzyl-5-oxo-2-phenylpyrrolidine-2-carbonitrile
PubChem CID3727246
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name1-benzyl-5-oxo-2-phenylpyrrolidine-2-carbonitrile
SMILESN#CC1(c2ccccc2)CCC(=O)N1Cc1ccccc1
InChIInChI=1S/C18H16N2O/c19-14-18(16-9-5-2-6-10-16)12-11-17(21)20(18)13-15-7-3-1-4-8-15/h1-10H,11-13H2
InChIKeyZKHREHKKKDLFEU-UHFFFAOYSA-N
XLogP3.23
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-oxo-2-phenylpyrrolidine-2-carbonitrile?
The IUPAC name of 1-benzyl-5-oxo-2-phenylpyrrolidine-2-carbonitrile (CID 3727246) is 1-benzyl-5-oxo-2-phenylpyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-benzyl-5-oxo-2-phenylpyrrolidine-2-carbonitrile?
The canonical SMILES for 1-benzyl-5-oxo-2-phenylpyrrolidine-2-carbonitrile is N#CC1(c2ccccc2)CCC(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-oxo-2-phenylpyrrolidine-2-carbonitrile?
The InChIKey is ZKHREHKKKDLFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c19-14-18(16-9-5-2-6-10-16)12-11-17(21)20(18)13-15-7-3-1-4-8-15/h1-10H,11-13H2.
What are the key properties of 1-benzyl-5-oxo-2-phenylpyrrolidine-2-carbonitrile?
1-benzyl-5-oxo-2-phenylpyrrolidine-2-carbonitrile has a molecular weight of 276.34 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-oxo-2-phenylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 3727246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).