1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one

C12H10BrF2NO — CID 168685708

IUPAC1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2cc(F)c(F)cc2Br)C1
InChIInChI=1S/C12H10BrF2NO/c1-2-7-3-12(17)16(6-7)11-5-10(15)9(14)4-8(11)13/h2,4-5,7H,1,3,6H2
InChIKeyYLYCYYJUVBQLCM-UHFFFAOYSA-N
MW302.12 g/mol
LogP3.27
Rot. Bonds2

About 1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one

1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one (PubChem CID 168685708) has the molecular formula C12H10BrF2NO and a molecular weight of 302.12 g/mol. Its IUPAC name is 1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one
PubChem CID168685708
Molecular FormulaC12H10BrF2NO
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2cc(F)c(F)cc2Br)C1
InChIInChI=1S/C12H10BrF2NO/c1-2-7-3-12(17)16(6-7)11-5-10(15)9(14)4-8(11)13/h2,4-5,7H,1,3,6H2
InChIKeyYLYCYYJUVBQLCM-UHFFFAOYSA-N
XLogP3.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-5-fluoro-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684664
1-(2,5-dibromophenyl)-4-ethenylpyrrolidin-2-one
CID 168685715
1-(2,5-difluoro-4-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684654
1-(5-bromo-3-fluoro-2-hydroxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168686294
1-(2-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684750
5-bromo-2-(4-ethenyl-2-oxopyrrolidin-1-yl)benzaldehyde
CID 168685774
1-(5-chloro-2,4-difluorophenyl)-4-ethenylpyrrolidin-2-one
CID 168685609
4-ethenyl-1-(2,3,4-trifluorophenyl)pyrrolidin-2-one
CID 168685621
3-bromo-4-(4-ethenyl-2-oxopyrrolidin-1-yl)benzonitrile
CID 168685980
1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-ethenylpyrrolidin-2-one
CID 168686037
1-(2-amino-4-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684699
1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697672

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one (CID 168685708) is 1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(c2cc(F)c(F)cc2Br)C1.
What is the InChIKey of 1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one?
The InChIKey is YLYCYYJUVBQLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2NO/c1-2-7-3-12(17)16(6-7)11-5-10(15)9(14)4-8(11)13/h2,4-5,7H,1,3,6H2.
What are the key properties of 1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one?
1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one has a molecular weight of 302.12 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168685708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).