1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid

C11H8BrFN2O5 — CID 168691635

IUPAC1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2c(Br)cc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H8BrFN2O5/c12-7-2-6(13)3-8(15(19)20)10(7)14-4-5(11(17)18)1-9(14)16/h2-3,5H,1,4H2,(H,17,18)
InChIKeySMJGKSPEYHRFPH-UHFFFAOYSA-N
MW347.10 g/mol
LogP1.93
Rot. Bonds3

About 1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691635) has the molecular formula C11H8BrFN2O5 and a molecular weight of 347.10 g/mol. Its IUPAC name is 1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691635
Molecular FormulaC11H8BrFN2O5
Molecular Weight347.10 g/mol
Exact Mass345.96
IUPAC Name1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(c2c(Br)cc(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H8BrFN2O5/c12-7-2-6(13)3-8(15(19)20)10(7)14-4-5(11(17)18)1-9(14)16/h2-3,5H,1,4H2,(H,17,18)
InChIKeySMJGKSPEYHRFPH-UHFFFAOYSA-N
XLogP1.93
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.10
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-difluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691637
methyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694528
1-(2-bromo-6-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691182
1-(3-bromo-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691717
1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697641
methyl 1-(2-bromo-6-fluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694483
3-bromo-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid
CID 168663401
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromo-5-nitrobenzoic acid
CID 168660549
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694519
3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168671360
1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 103144824
1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691750

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 168691635) is 1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(c2c(Br)cc(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is SMJGKSPEYHRFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN2O5/c12-7-2-6(13)3-8(15(19)20)10(7)14-4-5(11(17)18)1-9(14)16/h2-3,5H,1,4H2,(H,17,18).
What are the key properties of 1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 347.10 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).