1-(4-bromo-5-fluoro-2-methylphenyl)-4-ethenylpyrrolidin-2-one

C13H13BrFNO — CID 168684664

IUPAC1-(4-bromo-5-fluoro-2-methylphenyl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2cc(F)c(Br)cc2C)C1
InChIInChI=1S/C13H13BrFNO/c1-3-9-5-13(17)16(7-9)12-6-11(15)10(14)4-8(12)2/h3-4,6,9H,1,5,7H2,2H3
InChIKeyYRSPQHPRTIWKAL-UHFFFAOYSA-N
MW298.16 g/mol
LogP3.44
Rot. Bonds2

About 1-(4-bromo-5-fluoro-2-methylphenyl)-4-ethenylpyrrolidin-2-one

1-(4-bromo-5-fluoro-2-methylphenyl)-4-ethenylpyrrolidin-2-one (PubChem CID 168684664) has the molecular formula C13H13BrFNO and a molecular weight of 298.16 g/mol. Its IUPAC name is 1-(4-bromo-5-fluoro-2-methylphenyl)-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-5-fluoro-2-methylphenyl)-4-ethenylpyrrolidin-2-one
PubChem CID168684664
Molecular FormulaC13H13BrFNO
Molecular Weight298.16 g/mol
Exact Mass297.02
IUPAC Name1-(4-bromo-5-fluoro-2-methylphenyl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2cc(F)c(Br)cc2C)C1
InChIInChI=1S/C13H13BrFNO/c1-3-9-5-13(17)16(7-9)12-6-11(15)10(14)4-8(12)2/h3-4,6,9H,1,5,7H2,2H3
InChIKeyYRSPQHPRTIWKAL-UHFFFAOYSA-N
XLogP3.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one
CID 168685708
1-(2,5-difluoro-4-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684654
1-(2-amino-4-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684699
1-(5-chloro-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684807
1-(2-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684750
1-(4,5-dimethoxy-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684671
1-(2,5-dibromophenyl)-4-ethenylpyrrolidin-2-one
CID 168685715
1-(5-amino-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684817
1-(5-bromo-3-fluoro-2-hydroxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168686294
4-ethenyl-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 168684815
5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde
CID 168685774
1-(5-chloro-2,4-difluorophenyl)-4-ethenylpyrrolidin-2-one
CID 168685609

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-fluoro-2-methylphenyl)-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-5-fluoro-2-methylphenyl)-4-ethenylpyrrolidin-2-one (CID 168684664) is 1-(4-bromo-5-fluoro-2-methylphenyl)-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-5-fluoro-2-methylphenyl)-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-5-fluoro-2-methylphenyl)-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(c2cc(F)c(Br)cc2C)C1.
What is the InChIKey of 1-(4-bromo-5-fluoro-2-methylphenyl)-4-ethenylpyrrolidin-2-one?
The InChIKey is YRSPQHPRTIWKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO/c1-3-9-5-13(17)16(7-9)12-6-11(15)10(14)4-8(12)2/h3-4,6,9H,1,5,7H2,2H3.
What are the key properties of 1-(4-bromo-5-fluoro-2-methylphenyl)-4-ethenylpyrrolidin-2-one?
1-(4-bromo-5-fluoro-2-methylphenyl)-4-ethenylpyrrolidin-2-one has a molecular weight of 298.16 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-fluoro-2-methylphenyl)-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168684664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).