3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile

C13H11ClN2O — CID 168686308

IUPAC3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile
SMILESC=CC1CC(=O)N(c2cc(Cl)cc(C#N)c2)C1
InChIInChI=1S/C13H11ClN2O/c1-2-9-5-13(17)16(8-9)12-4-10(7-15)3-11(14)6-12/h2-4,6,9H,1,5,8H2
InChIKeyZQHDRGCMFMSDDY-UHFFFAOYSA-N
MW246.70 g/mol
LogP2.75
Rot. Bonds2

About 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile

3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile (PubChem CID 168686308) has the molecular formula C13H11ClN2O and a molecular weight of 246.70 g/mol. Its IUPAC name is 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile
PubChem CID168686308
Molecular FormulaC13H11ClN2O
Molecular Weight246.70 g/mol
Exact Mass246.06
IUPAC Name3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile
SMILESC=CC1CC(=O)N(c2cc(Cl)cc(C#N)c2)C1
InChIInChI=1S/C13H11ClN2O/c1-2-9-5-13(17)16(8-9)12-4-10(7-15)3-11(14)6-12/h2-4,6,9H,1,5,8H2
InChIKeyZQHDRGCMFMSDDY-UHFFFAOYSA-N
XLogP2.75
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
1-(2,6-dichloro-4-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686355
1-(3,5-dichloro-4-hydroxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168685956
4-ethenyl-1-(2,4,6-trichlorophenyl)pyrrolidin-2-one
CID 168685589
methyl 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684387
S-[[1-(3-chloro-5-cyanophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668662
3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168685980
4-ethenyl-1-(3,4,5-trimethylphenyl)pyrrolidin-2-one
CID 168684949
2-chloro-4-(4-ethenyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carbonitrile
CID 168686133
5-(4-ethenyl-2-oxopyrrolidin-1-yl)-2-pyrrolidin-1-ylbenzonitrile
CID 168685794
5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168686322
1-(3-bromo-4-chlorophenyl)-4-ethenylpyrrolidin-2-one
CID 168685785

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile?
The IUPAC name of 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile (CID 168686308) is 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile is C=CC1CC(=O)N(c2cc(Cl)cc(C#N)c2)C1.
What is the InChIKey of 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile?
The InChIKey is ZQHDRGCMFMSDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O/c1-2-9-5-13(17)16(8-9)12-4-10(7-15)3-11(14)6-12/h2-4,6,9H,1,5,8H2.
What are the key properties of 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile?
3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile has a molecular weight of 246.70 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 168686308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).