1-(4-bromo-2-chloro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one

C12H8BrClN2O3 — CID 168502036

IUPAC1-(4-bromo-2-chloro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2c(Cl)cc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H8BrClN2O3/c1-2-7-3-11(17)15(6-7)12-9(14)4-8(13)5-10(12)16(18)19/h1,4-5,7H,3,6H2
InChIKeyAWXQDXVYFDOVBF-UHFFFAOYSA-N
MW343.56 g/mol
LogP3.00
Rot. Bonds2

About 1-(4-bromo-2-chloro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one

1-(4-bromo-2-chloro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one (PubChem CID 168502036) has the molecular formula C12H8BrClN2O3 and a molecular weight of 343.56 g/mol. Its IUPAC name is 1-(4-bromo-2-chloro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-chloro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
PubChem CID168502036
Molecular FormulaC12H8BrClN2O3
Molecular Weight343.56 g/mol
Exact Mass341.94
IUPAC Name1-(4-bromo-2-chloro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2c(Cl)cc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H8BrClN2O3/c1-2-7-3-11(17)15(6-7)12-9(14)4-8(13)5-10(12)16(18)19/h1,4-5,7H,3,6H2
InChIKeyAWXQDXVYFDOVBF-UHFFFAOYSA-N
XLogP3.00
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.56
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_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-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682354
1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502029
S-[[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668029
1-(2-bromo-6-methyl-4-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168501330
4-ethynyl-1-(2-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168501380
1-(2,3-dimethyl-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168501097
1-(2-amino-4-fluoro-5-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502010
4-amino-1-(4-bromo-2-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168699881
1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697641
1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168501997
1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one
CID 168685676

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chloro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-2-chloro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one (CID 168502036) is 1-(4-bromo-2-chloro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-2-chloro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-2-chloro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2c(Cl)cc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(4-bromo-2-chloro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one?
The InChIKey is AWXQDXVYFDOVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2O3/c1-2-7-3-11(17)15(6-7)12-9(14)4-8(13)5-10(12)16(18)19/h1,4-5,7H,3,6H2.
What are the key properties of 1-(4-bromo-2-chloro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one?
1-(4-bromo-2-chloro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one has a molecular weight of 343.56 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chloro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168502036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).