4-[2-(2-oxopyrrolidin-1-yl)ethyl]benzonitrile

C13H14N2O — CID 102157003

IUPAC4-[2-(2-oxopyrrolidin-1-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(CCN2CCCC2=O)cc1
InChIInChI=1S/C13H14N2O/c14-10-12-5-3-11(4-6-12)7-9-15-8-1-2-13(15)16/h3-6H,1-2,7-9H2
InChIKeyAGFVLUOLXYFSCX-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.72
Rot. Bonds3

About 4-[2-(2-oxopyrrolidin-1-yl)ethyl]benzonitrile

4-[2-(2-oxopyrrolidin-1-yl)ethyl]benzonitrile (PubChem CID 102157003) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 4-[2-(2-oxopyrrolidin-1-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-oxopyrrolidin-1-yl)ethyl]benzonitrile
PubChem CID102157003
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name4-[2-(2-oxopyrrolidin-1-yl)ethyl]benzonitrile
SMILESN#Cc1ccc(CCN2CCCC2=O)cc1
InChIInChI=1S/C13H14N2O/c14-10-12-5-3-11(4-6-12)7-9-15-8-1-2-13(15)16/h3-6H,1-2,7-9H2
InChIKeyAGFVLUOLXYFSCX-UHFFFAOYSA-N
XLogP1.72
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Benzyl-3-pyrrolidone
CID 79176
2,5-Pyrrolidinedione, 1-(2-phenylethyl)-
CID 95826
1-Methyl-4-phenylpyrrolidin-2-one
CID 12448963
3-[(2-Oxopyrrolidin-1-yl)methyl]benzonitrile
CID 24701923
(4R)-1-methyl-4-phenylpyrrolidin-2-one
CID 89763096
2-(4-Cyano-phenyl)-N-methyl-N-(2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-acetamide
CID 15130811
(2S)-1-[(2S)-2-amino-3-(4-cyanophenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697207
US11014912, Example 52
CID 141757213
US11014912, Example 56
CID 141757216
7-(4-Methylphenyl)-1-pyrrolidin-1-ylheptan-1-one
CID 155524815
1-(2-Phenylethyl)pyrrolidin-2-one
CID 746981
1,1-Dimethyl-3-[(2-oxopyrrolidin-1-yl)methyl]indene-5-carbonitrile
CID 14896410

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-oxopyrrolidin-1-yl)ethyl]benzonitrile?
The IUPAC name of 4-[2-(2-oxopyrrolidin-1-yl)ethyl]benzonitrile (CID 102157003) is 4-[2-(2-oxopyrrolidin-1-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[2-(2-oxopyrrolidin-1-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[2-(2-oxopyrrolidin-1-yl)ethyl]benzonitrile is N#Cc1ccc(CCN2CCCC2=O)cc1.
What is the InChIKey of 4-[2-(2-oxopyrrolidin-1-yl)ethyl]benzonitrile?
The InChIKey is AGFVLUOLXYFSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c14-10-12-5-3-11(4-6-12)7-9-15-8-1-2-13(15)16/h3-6H,1-2,7-9H2.
What are the key properties of 4-[2-(2-oxopyrrolidin-1-yl)ethyl]benzonitrile?
4-[2-(2-oxopyrrolidin-1-yl)ethyl]benzonitrile has a molecular weight of 214.27 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-oxopyrrolidin-1-yl)ethyl]benzonitrile is sourced from PubChem (CID 102157003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).