1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one

C12H10BrFN2O3 — CID 168685676

IUPAC1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2c(F)cc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H10BrFN2O3/c1-2-7-3-11(17)15(6-7)12-9(14)4-8(13)5-10(12)16(18)19/h2,4-5,7H,1,3,6H2
InChIKeyLQKFUXZYRPPRGE-UHFFFAOYSA-N
MW329.13 g/mol
LogP3.04
Rot. Bonds3

About 1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one

1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one (PubChem CID 168685676) has the molecular formula C12H10BrFN2O3 and a molecular weight of 329.13 g/mol. Its IUPAC name is 1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one
PubChem CID168685676
Molecular FormulaC12H10BrFN2O3
Molecular Weight329.13 g/mol
Exact Mass327.99
IUPAC Name1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one
SMILESC=CC1CC(=O)N(c2c(F)cc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H10BrFN2O3/c1-2-7-3-11(17)15(6-7)12-9(14)4-8(13)5-10(12)16(18)19/h2,4-5,7H,1,3,6H2
InChIKeyLQKFUXZYRPPRGE-UHFFFAOYSA-N
XLogP3.04
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.13
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502037
[1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676868
1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697641
4-ethenyl-1-(3-fluoro-2-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168684660
1-(5-bromo-3-fluoro-2-hydroxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168686294
1-(2-bromo-4,5-difluorophenyl)-4-ethenylpyrrolidin-2-one
CID 168685708
1-(3,5-dibromo-4-pyridinyl)-4-ethenylpyrrolidin-2-one
CID 168685536
4-amino-1-(4-bromo-2-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168699881
1-(2,4-dibromo-6-methoxyphenyl)-4-ethenylpyrrolidin-2-one
CID 168684549
4-ethenyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168684764
1-(2,4-difluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691637
1-(4-bromo-5-fluoro-2-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684664

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one (CID 168685676) is 1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one is C=CC1CC(=O)N(c2c(F)cc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one?
The InChIKey is LQKFUXZYRPPRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O3/c1-2-7-3-11(17)15(6-7)12-9(14)4-8(13)5-10(12)16(18)19/h2,4-5,7H,1,3,6H2.
What are the key properties of 1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one?
1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one has a molecular weight of 329.13 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one is sourced from PubChem (CID 168685676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).