3-nitro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid

C12H13N3O7S — CID 168682248

IUPAC3-nitro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
SMILESNS(=O)(=O)CC1CC(=O)N(c2c(C(=O)O)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H13N3O7S/c13-23(21,22)6-7-4-10(16)14(5-7)11-8(12(17)18)2-1-3-9(11)15(19)20/h1-3,7H,4-6H2,(H,17,18)(H2,13,21,22)
InChIKeyGDYKNKSFROUACF-UHFFFAOYSA-N
MW343.32 g/mol
LogP-0.07
Rot. Bonds5

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

3-nitro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 168682248) has the molecular formula C12H13N3O7S and a molecular weight of 343.32 g/mol. Its IUPAC name is 3-nitro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-nitro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
PubChem CID168682248
Molecular FormulaC12H13N3O7S
Molecular Weight343.32 g/mol
Exact Mass343.05
IUPAC Name3-nitro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
SMILESNS(=O)(=O)CC1CC(=O)N(c2c(C(=O)O)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C12H13N3O7S/c13-23(21,22)6-7-4-10(16)14(5-7)11-8(12(17)18)2-1-3-9(11)15(19)20/h1-3,7H,4-6H2,(H,17,18)(H2,13,21,22)
InChIKeyGDYKNKSFROUACF-UHFFFAOYSA-N
XLogP-0.07
TPSA160.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682362
3-fluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682246
3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168709654
1-(2-hydroxy-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671346
[1-(6-chloro-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682809
[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682354
4-(aminomethyl)-1-(2-bromo-6-nitrophenyl)pyrrolidin-2-one
CID 168660554
4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682235
2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168700387
[1-(4-benzoylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682571
methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-nitrobenzoate
CID 168687726
2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid
CID 112576914

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-nitro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid (CID 168682248) is 3-nitro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-nitro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-nitro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid is NS(=O)(=O)CC1CC(=O)N(c2c(C(=O)O)cccc2[N+](=O)[O-])C1.
What is the InChIKey of 3-nitro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is GDYKNKSFROUACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O7S/c13-23(21,22)6-7-4-10(16)14(5-7)11-8(12(17)18)2-1-3-9(11)15(19)20/h1-3,7H,4-6H2,(H,17,18)(H2,13,21,22).
What are the key properties of 3-nitro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid?
3-nitro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 343.32 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 168682248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).