4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile

C14H11N3O — CID 168685791

IUPAC4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
SMILESC=CC1CC(=O)N(c2ccc(C#N)c(C#N)c2)C1
InChIInChI=1S/C14H11N3O/c1-2-10-5-14(18)17(9-10)13-4-3-11(7-15)12(6-13)8-16/h2-4,6,10H,1,5,9H2
InChIKeyLTCBEYUSTNEUFR-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.97
Rot. Bonds2

About 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile

4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile (PubChem CID 168685791) has the molecular formula C14H11N3O and a molecular weight of 237.26 g/mol. Its IUPAC name is 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
PubChem CID168685791
Molecular FormulaC14H11N3O
Molecular Weight237.26 g/mol
Exact Mass237.09
IUPAC Name4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
SMILESC=CC1CC(=O)N(c2ccc(C#N)c(C#N)c2)C1
InChIInChI=1S/C14H11N3O/c1-2-10-5-14(18)17(9-10)13-4-3-11(7-15)12(6-13)8-16/h2-4,6,10H,1,5,9H2
InChIKeyLTCBEYUSTNEUFR-UHFFFAOYSA-N
XLogP1.97
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-pyrrolidin-1-ylbenzonitrile
CID 168685794
4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 107794229
3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168686308
4-ethenyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-2-one
CID 168686334
1-(3-bromo-4-chlorophenyl)-4-ethenylpyrrolidin-2-one
CID 168685785
4-ethenyl-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 168684815
1-(2,3-dimethylquinoxalin-6-yl)-4-ethenylpyrrolidin-2-one
CID 168684643
4-ethenyl-1-[4-(4-fluorophenyl)phenyl]pyrrolidin-2-one
CID 168685874
5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168686322
1-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-4-ethenylpyrrolidin-2-one
CID 168684975
1-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one
CID 168686338
3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168685980

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile (CID 168685791) is 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile is C=CC1CC(=O)N(c2ccc(C#N)c(C#N)c2)C1.
What is the InChIKey of 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile?
The InChIKey is LTCBEYUSTNEUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O/c1-2-10-5-14(18)17(9-10)13-4-3-11(7-15)12(6-13)8-16/h2-4,6,10H,1,5,9H2.
What are the key properties of 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile?
4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile has a molecular weight of 237.26 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 168685791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).