3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid

C11H10N2O5S — CID 168709654

IUPAC3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1N1CC(S)CC1=O
InChIInChI=1S/C11H10N2O5S/c14-9-4-6(19)5-12(9)10-7(11(15)16)2-1-3-8(10)13(17)18/h1-3,6,19H,4-5H2,(H,15,16)
InChIKeyWCHZMLICYRMLQK-UHFFFAOYSA-N
MW282.28 g/mol
LogP1.33
Rot. Bonds3

About 3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid

3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid (PubChem CID 168709654) has the molecular formula C11H10N2O5S and a molecular weight of 282.28 g/mol. Its IUPAC name is 3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
PubChem CID168709654
Molecular FormulaC11H10N2O5S
Molecular Weight282.28 g/mol
Exact Mass282.03
IUPAC Name3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
SMILESO=C(O)c1cccc([N+](=O)[O-])c1N1CC(S)CC1=O
InChIInChI=1S/C11H10N2O5S/c14-9-4-6(19)5-12(9)10-7(11(15)16)2-1-3-8(10)13(17)18/h1-3,6,19H,4-5H2,(H,15,16)
InChIKeyWCHZMLICYRMLQK-UHFFFAOYSA-N
XLogP1.33
TPSA100.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.28
LogP ≤ 51.33
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-hydroxy-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168709745
1-(2-methyl-6-nitrophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709105
3-nitro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682248
methyl 2-(4-chloro-2-oxopyrrolidin-1-yl)-3-nitrobenzoate
CID 168687726
2-(3-hydroxypyrrolidin-1-yl)-3-nitrobenzoic acid
CID 112576914
1-(2-hydroxy-6-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671346
2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168700387
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-nitrobenzoic acid
CID 115932189
1-(6-chloro-3-nitro-2-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168710216
3-hydroxy-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703238
1-(2,6-dinitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715280
2-(4-ethyl-3-methylpiperazin-1-yl)-3-nitrobenzoic acid
CID 115932419

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid (CID 168709654) is 3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid is O=C(O)c1cccc([N+](=O)[O-])c1N1CC(S)CC1=O.
What is the InChIKey of 3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
The InChIKey is WCHZMLICYRMLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O5S/c14-9-4-6(19)5-12(9)10-7(11(15)16)2-1-3-8(10)13(17)18/h1-3,6,19H,4-5H2,(H,15,16).
What are the key properties of 3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid?
3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid has a molecular weight of 282.28 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 168709654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).