1-(3-bromo-5-chloro-2-ethoxyphenyl)-4-ethenylpyrrolidin-2-one

C14H15BrClNO2 — CID 168684182

IUPAC1-(3-bromo-5-chloro-2-ethoxyphenyl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2cc(Cl)cc(Br)c2OCC)C1
InChIInChI=1S/C14H15BrClNO2/c1-3-9-5-13(18)17(8-9)12-7-10(16)6-11(15)14(12)19-4-2/h3,6-7,9H,1,4-5,8H2,2H3
InChIKeySBPKEODFXQJHPB-UHFFFAOYSA-N
MW344.64 g/mol
LogP4.04
Rot. Bonds4

About 1-(3-bromo-5-chloro-2-ethoxyphenyl)-4-ethenylpyrrolidin-2-one

1-(3-bromo-5-chloro-2-ethoxyphenyl)-4-ethenylpyrrolidin-2-one (PubChem CID 168684182) has the molecular formula C14H15BrClNO2 and a molecular weight of 344.64 g/mol. Its IUPAC name is 1-(3-bromo-5-chloro-2-ethoxyphenyl)-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-bromo-5-chloro-2-ethoxyphenyl)-4-ethenylpyrrolidin-2-one
PubChem CID168684182
Molecular FormulaC14H15BrClNO2
Molecular Weight344.64 g/mol
Exact Mass343.00
IUPAC Name1-(3-bromo-5-chloro-2-ethoxyphenyl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2cc(Cl)cc(Br)c2OCC)C1
InChIInChI=1S/C14H15BrClNO2/c1-3-9-5-13(18)17(8-9)12-7-10(16)6-11(15)14(12)19-4-2/h3,6-7,9H,1,4-5,8H2,2H3
InChIKeySBPKEODFXQJHPB-UHFFFAOYSA-N
XLogP4.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.64
LogP ≤ 54.04
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-ethenyl-1-(2-ethoxy-4-fluorophenyl)pyrrolidin-2-one
CID 168684186
1-(5-chloro-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684807
4-ethenyl-1-(2,4,6-trichlorophenyl)pyrrolidin-2-one
CID 168685589
1-(5-chloro-2-hydroxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168685740
1-(2-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684750
ethyl 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684142
1-(2,5-dibromophenyl)-4-ethenylpyrrolidin-2-one
CID 168685715
1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one
CID 168685708
1-(4-bromo-5-fluoro-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684664
1-[5-chloro-2-(trifluoromethyl)phenyl]-4-ethenylpyrrolidin-2-one
CID 168686213
1-(3-bromo-4-chlorophenyl)-4-ethenylpyrrolidin-2-one
CID 168685785
5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde
CID 168685774

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chloro-2-ethoxyphenyl)-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-(3-bromo-5-chloro-2-ethoxyphenyl)-4-ethenylpyrrolidin-2-one (CID 168684182) is 1-(3-bromo-5-chloro-2-ethoxyphenyl)-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-bromo-5-chloro-2-ethoxyphenyl)-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-(3-bromo-5-chloro-2-ethoxyphenyl)-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(c2cc(Cl)cc(Br)c2OCC)C1.
What is the InChIKey of 1-(3-bromo-5-chloro-2-ethoxyphenyl)-4-ethenylpyrrolidin-2-one?
The InChIKey is SBPKEODFXQJHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNO2/c1-3-9-5-13(18)17(8-9)12-7-10(16)6-11(15)14(12)19-4-2/h3,6-7,9H,1,4-5,8H2,2H3.
What are the key properties of 1-(3-bromo-5-chloro-2-ethoxyphenyl)-4-ethenylpyrrolidin-2-one?
1-(3-bromo-5-chloro-2-ethoxyphenyl)-4-ethenylpyrrolidin-2-one has a molecular weight of 344.64 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chloro-2-ethoxyphenyl)-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168684182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).