4-ethenyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-2-one

C13H14N2O3 — CID 168684764

IUPAC4-ethenyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2ccc(C)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H14N2O3/c1-3-10-7-13(16)14(8-10)11-5-4-9(2)6-12(11)15(17)18/h3-6,10H,1,7-8H2,2H3
InChIKeyJXBMBGBYDIWKAO-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.44
Rot. Bonds3

About 4-ethenyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-2-one

4-ethenyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-2-one (PubChem CID 168684764) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-ethenyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethenyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-2-one
PubChem CID168684764
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-ethenyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2ccc(C)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H14N2O3/c1-3-10-7-13(16)14(8-10)11-5-4-9(2)6-12(11)15(17)18/h3-6,10H,1,7-8H2,2H3
InChIKeyJXBMBGBYDIWKAO-UHFFFAOYSA-N
XLogP2.44
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684750
4-ethenyl-1-[5-methyl-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168684943
1-(5-chloro-2-hydroxy-4-nitrophenyl)-4-ethenylpyrrolidin-2-one
CID 168685655
4-ethenyl-1-(3-fluoro-2-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168684660
1-(5-chloro-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684807
1-(5-amino-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684817
4-ethenyl-1-(2-methyl-5-methylsulfonylphenyl)pyrrolidin-2-one
CID 168684826
1-(6-chloro-3-nitro-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686131
5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde
CID 168685774
1-(2,5-difluoro-4-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684654
4-ethenyl-1-(2-ethyl-4-iodophenyl)pyrrolidin-2-one
CID 168684209
1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one
CID 168685676

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-ethenyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-2-one (CID 168684764) is 4-ethenyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-ethenyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-ethenyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-2-one is C=CC1CC(=O)N(c2ccc(C)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-ethenyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-2-one?
The InChIKey is JXBMBGBYDIWKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-10-7-13(16)14(8-10)11-5-4-9(2)6-12(11)15(17)18/h3-6,10H,1,7-8H2,2H3.
What are the key properties of 4-ethenyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-2-one?
4-ethenyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-2-one has a molecular weight of 246.27 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168684764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).