3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile

C12H12N2O — CID 24701923

IUPAC3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C12H12N2O/c13-8-10-3-1-4-11(7-10)9-14-6-2-5-12(14)15/h1,3-4,7H,2,5-6,9H2
InChIKeyDGWXVKOHAAHEIH-UHFFFAOYSA-N
MW200.24 g/mol
LogP1.68
Rot. Bonds2

About 3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile

3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile (PubChem CID 24701923) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
PubChem CID24701923
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCCC2=O)c1
InChIInChI=1S/C12H12N2O/c13-8-10-3-1-4-11(7-10)9-14-6-2-5-12(14)15/h1,3-4,7H,2,5-6,9H2
InChIKeyDGWXVKOHAAHEIH-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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Related Compounds

Nebracetam
CID 65926
1-(Phenylmethyl)-2,5-pyrrolidinedione
CID 95241
1-Benzyl-3-pyrrolidone
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1-Benzyl-5-oxo-2-phenylpyrrolidine-2-carbonitrile
CID 3727246
2-Pyrrolidinone, 1-((4-fluorophenyl)methyl)-
CID 3045446
(1-Benzylpiperidin-4-yl)-pyrrolidin-1-ylmethanone
CID 883949
N-benzyl-N-methyl-2-(2-oxo-1-pyrrolidinyl)acetamide
CID 766514
1-(2-Phenylethyl)pyrrolidin-2-one
CID 746981
4-[(2-Oxopyrrolidin-1-yl)methyl]benzonitrile
CID 24708084
(3R)-1-benzyl-3-methyl-pyrrolidine-2,5-dione
CID 15757785
3-((Pyrrolidin-1-yl)methyl)benzonitrile
CID 21180390
N-benzyl-2-cyano-N-methylacetamide
CID 24707572

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile (CID 24701923) is 3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile is N#Cc1cccc(CN2CCCC2=O)c1.
What is the InChIKey of 3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile?
The InChIKey is DGWXVKOHAAHEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c13-8-10-3-1-4-11(7-10)9-14-6-2-5-12(14)15/h1,3-4,7H,2,5-6,9H2.
What are the key properties of 3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile?
3-[(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 3-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 24701923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).