5-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-pyrrolidin-1-ylbenzonitrile

C17H19N3O — CID 168685794

IUPAC5-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-pyrrolidin-1-ylbenzonitrile
SMILESC=CC1CC(=O)N(c2ccc(N3CCCC3)c(C#N)c2)C1
InChIInChI=1S/C17H19N3O/c1-2-13-9-17(21)20(12-13)15-5-6-16(14(10-15)11-18)19-7-3-4-8-19/h2,5-6,10,13H,1,3-4,7-9,12H2
InChIKeyCGHCAPSJAMEMEW-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.70
Rot. Bonds3

About 5-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-pyrrolidin-1-ylbenzonitrile

5-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 168685794) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name5-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-pyrrolidin-1-ylbenzonitrile
PubChem CID168685794
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name5-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-pyrrolidin-1-ylbenzonitrile
SMILESC=CC1CC(=O)N(c2ccc(N3CCCC3)c(C#N)c2)C1
InChIInChI=1S/C17H19N3O/c1-2-13-9-17(21)20(12-13)15-5-6-16(14(10-15)11-18)19-7-3-4-8-19/h2,5-6,10,13H,1,3-4,7-9,12H2
InChIKeyCGHCAPSJAMEMEW-UHFFFAOYSA-N
XLogP2.70
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 168685791
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 168660647
4-ethenyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-2-one
CID 168686334
3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168685980
3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168686308
5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168686322
4-ethenyl-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 168684815
1-(3-bromo-4-chlorophenyl)-4-ethenylpyrrolidin-2-one
CID 168685785
4-ethenyl-1-(9H-fluoren-2-yl)pyrrolidin-2-one
CID 168685806
1-(2,3-dimethylquinoxalin-6-yl)-4-ethenylpyrrolidin-2-one
CID 168684643
4-(4-cyano-2-oxopyrrolidin-1-yl)benzene-1,2-dicarbonitrile
CID 107794229
4-ethenyl-1-[4-(4-fluorophenyl)phenyl]pyrrolidin-2-one
CID 168685874

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 5-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-pyrrolidin-1-ylbenzonitrile (CID 168685794) is 5-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 5-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 5-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-pyrrolidin-1-ylbenzonitrile is C=CC1CC(=O)N(c2ccc(N3CCCC3)c(C#N)c2)C1.
What is the InChIKey of 5-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-pyrrolidin-1-ylbenzonitrile?
The InChIKey is CGHCAPSJAMEMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-2-13-9-17(21)20(12-13)15-5-6-16(14(10-15)11-18)19-7-3-4-8-19/h2,5-6,10,13H,1,3-4,7-9,12H2.
What are the key properties of 5-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-pyrrolidin-1-ylbenzonitrile?
5-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 281.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 168685794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).