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

C12H12N2O — CID 24708084

IUPAC4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C12H12N2O/c13-8-10-3-5-11(6-4-10)9-14-7-1-2-12(14)15/h3-6H,1-2,7,9H2
InChIKeyPOQNPHZRRVBLRC-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.68
Rot. Bonds2

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

4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile (PubChem CID 24708084) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
PubChem CID24708084
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C12H12N2O/c13-8-10-3-5-11(6-4-10)9-14-7-1-2-12(14)15/h3-6H,1-2,7,9H2
InChIKeyPOQNPHZRRVBLRC-UHFFFAOYSA-N
XLogP1.68
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile (CID 24708084) is 4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile is N#Cc1ccc(CN2CCCC2=O)cc1.
What is the InChIKey of 4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile?
The InChIKey is POQNPHZRRVBLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c13-8-10-3-5-11(6-4-10)9-14-7-1-2-12(14)15/h3-6H,1-2,7,9H2.
What are the key properties of 4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile?
4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile has a molecular weight of 200.24 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 24708084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).