1-(4-bromo-2-methoxyphenyl)-4-ethenylpyrrolidin-2-one

C13H14BrNO2 — CID 168684449

IUPAC1-(4-bromo-2-methoxyphenyl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2ccc(Br)cc2OC)C1
InChIInChI=1S/C13H14BrNO2/c1-3-9-6-13(16)15(8-9)11-5-4-10(14)7-12(11)17-2/h3-5,7,9H,1,6,8H2,2H3
InChIKeyFNVKQOOGJTXTOO-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.00
Rot. Bonds3

About 1-(4-bromo-2-methoxyphenyl)-4-ethenylpyrrolidin-2-one

1-(4-bromo-2-methoxyphenyl)-4-ethenylpyrrolidin-2-one (PubChem CID 168684449) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxyphenyl)-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-methoxyphenyl)-4-ethenylpyrrolidin-2-one
PubChem CID168684449
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name1-(4-bromo-2-methoxyphenyl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2ccc(Br)cc2OC)C1
InChIInChI=1S/C13H14BrNO2/c1-3-9-6-13(16)15(8-9)11-5-4-10(14)7-12(11)17-2/h3-5,7,9H,1,6,8H2,2H3
InChIKeyFNVKQOOGJTXTOO-UHFFFAOYSA-N
XLogP3.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.00
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

5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde
CID 168685774
1-(2,5-dibromophenyl)-4-ethenylpyrrolidin-2-one
CID 168685715
1-(2,4-dibromo-6-methoxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168684549
1-(4-bromo-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670131
1-(4,5-dimethoxy-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684671
ethyl 5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzoate
CID 168684142
1-(4-bromo-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714044
1-(2-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684750
1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-ethenylpyrrolidin-2-one
CID 168686037
4-ethenyl-1-(2-ethoxy-4-fluorophenyl)pyrrolidin-2-one
CID 168684186
1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one
CID 168685708
1-(5-chloro-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684807

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxyphenyl)-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-2-methoxyphenyl)-4-ethenylpyrrolidin-2-one (CID 168684449) is 1-(4-bromo-2-methoxyphenyl)-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-2-methoxyphenyl)-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-2-methoxyphenyl)-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(c2ccc(Br)cc2OC)C1.
What is the InChIKey of 1-(4-bromo-2-methoxyphenyl)-4-ethenylpyrrolidin-2-one?
The InChIKey is FNVKQOOGJTXTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-3-9-6-13(16)15(8-9)11-5-4-10(14)7-12(11)17-2/h3-5,7,9H,1,6,8H2,2H3.
What are the key properties of 1-(4-bromo-2-methoxyphenyl)-4-ethenylpyrrolidin-2-one?
1-(4-bromo-2-methoxyphenyl)-4-ethenylpyrrolidin-2-one has a molecular weight of 296.16 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxyphenyl)-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168684449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).