1-(5-chloro-2-hydroxy-4-nitrophenyl)-4-ethenylpyrrolidin-2-one

C12H11ClN2O4 — CID 168685655

IUPAC1-(5-chloro-2-hydroxy-4-nitrophenyl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2cc(Cl)c([N+](=O)[O-])cc2O)C1
InChIInChI=1S/C12H11ClN2O4/c1-2-7-3-12(17)14(6-7)10-4-8(13)9(15(18)19)5-11(10)16/h2,4-5,7,16H,1,3,6H2
InChIKeyFMIVOECJOPSZLJ-UHFFFAOYSA-N
MW282.68 g/mol
LogP2.49
Rot. Bonds3

About 1-(5-chloro-2-hydroxy-4-nitrophenyl)-4-ethenylpyrrolidin-2-one

1-(5-chloro-2-hydroxy-4-nitrophenyl)-4-ethenylpyrrolidin-2-one (PubChem CID 168685655) has the molecular formula C12H11ClN2O4 and a molecular weight of 282.68 g/mol. Its IUPAC name is 1-(5-chloro-2-hydroxy-4-nitrophenyl)-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-hydroxy-4-nitrophenyl)-4-ethenylpyrrolidin-2-one
PubChem CID168685655
Molecular FormulaC12H11ClN2O4
Molecular Weight282.68 g/mol
Exact Mass282.04
IUPAC Name1-(5-chloro-2-hydroxy-4-nitrophenyl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2cc(Cl)c([N+](=O)[O-])cc2O)C1
InChIInChI=1S/C12H11ClN2O4/c1-2-7-3-12(17)14(6-7)10-4-8(13)9(15(18)19)5-11(10)16/h2,4-5,7,16H,1,3,6H2
InChIKeyFMIVOECJOPSZLJ-UHFFFAOYSA-N
XLogP2.49
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.68
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168505337
1-(5-chloro-2-hydroxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168685740
4-ethenyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168684764
1-(5-chloro-2,4-difluorophenyl)-4-ethenylpyrrolidin-2-one
CID 168685609
1-(3,5-dichloro-4-hydroxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168685956
4-ethenyl-1-(2,4,6-trichlorophenyl)pyrrolidin-2-one
CID 168685589
1-(6-chloro-3-nitro-2-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168686131
1-(2-chloro-4-fluorophenyl)-4-ethenylpyrrolidin-2-one
CID 168686018
1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717595
1-(5-chloro-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684807
1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one
CID 168685676
1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711652

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-hydroxy-4-nitrophenyl)-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-(5-chloro-2-hydroxy-4-nitrophenyl)-4-ethenylpyrrolidin-2-one (CID 168685655) is 1-(5-chloro-2-hydroxy-4-nitrophenyl)-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-chloro-2-hydroxy-4-nitrophenyl)-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-(5-chloro-2-hydroxy-4-nitrophenyl)-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(c2cc(Cl)c([N+](=O)[O-])cc2O)C1.
What is the InChIKey of 1-(5-chloro-2-hydroxy-4-nitrophenyl)-4-ethenylpyrrolidin-2-one?
The InChIKey is FMIVOECJOPSZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4/c1-2-7-3-12(17)14(6-7)10-4-8(13)9(15(18)19)5-11(10)16/h2,4-5,7,16H,1,3,6H2.
What are the key properties of 1-(5-chloro-2-hydroxy-4-nitrophenyl)-4-ethenylpyrrolidin-2-one?
1-(5-chloro-2-hydroxy-4-nitrophenyl)-4-ethenylpyrrolidin-2-one has a molecular weight of 282.68 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-hydroxy-4-nitrophenyl)-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168685655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).