3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid

C12H11BrN2O5S — CID 168671360

IUPAC3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cc(Br)c(N2CC(CS)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11BrN2O5S/c13-8-2-7(12(17)18)3-9(15(19)20)11(8)14-4-6(5-21)1-10(14)16/h2-3,6,21H,1,4-5H2,(H,17,18)
InChIKeyZPYKMEMMKFNCPV-UHFFFAOYSA-N
MW375.20 g/mol
LogP2.34
Rot. Bonds4

About 3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid

3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 168671360) has the molecular formula C12H11BrN2O5S and a molecular weight of 375.20 g/mol. Its IUPAC name is 3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
PubChem CID168671360
Molecular FormulaC12H11BrN2O5S
Molecular Weight375.20 g/mol
Exact Mass373.96
IUPAC Name3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
SMILESO=C(O)c1cc(Br)c(N2CC(CS)CC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11BrN2O5S/c13-8-2-7(12(17)18)3-9(15(19)20)11(8)14-4-6(5-21)1-10(14)16/h2-3,6,21H,1,4-5H2,(H,17,18)
InChIKeyZPYKMEMMKFNCPV-UHFFFAOYSA-N
XLogP2.34
TPSA100.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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
3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508534
3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168672004
1-(2,4-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670469
1-(2-hydroxy-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671346
4-(aminomethyl)-1-(2-bromo-4-methyl-6-nitrophenyl)pyrrolidin-2-one
CID 168659834
1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691635
1-(5-bromo-6-chloro-3-nitro-2-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671354
1-(2,3-dimethyl-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670418
1-(2,3-difluoro-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671370
[1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676870

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid (CID 168671360) is 3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid is O=C(O)c1cc(Br)c(N2CC(CS)CC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is ZPYKMEMMKFNCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O5S/c13-8-2-7(12(17)18)3-9(15(19)20)11(8)14-4-6(5-21)1-10(14)16/h2-3,6,21H,1,4-5H2,(H,17,18).
What are the key properties of 3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid?
3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 375.20 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-nitro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 168671360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).