1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid

C11H12N2O6S — CID 3113723

IUPAC1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O6S/c14-11(15)10-5-2-6-12(10)20(18,19)9-4-1-3-8(7-9)13(16)17/h1,3-4,7,10H,2,5-6H2,(H,14,15)
InChIKeyXEKBNNVVCDSGBZ-UHFFFAOYSA-N
MW300.29 g/mol
LogP0.83
Rot. Bonds4

About 1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid

1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 3113723) has the molecular formula C11H12N2O6S and a molecular weight of 300.29 g/mol. Its IUPAC name is 1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID3113723
Molecular FormulaC11H12N2O6S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Name1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O6S/c14-11(15)10-5-2-6-12(10)20(18,19)9-4-1-3-8(7-9)13(16)17/h1,3-4,7,10H,2,5-6H2,(H,14,15)
InChIKeyXEKBNNVVCDSGBZ-UHFFFAOYSA-N
XLogP0.83
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 3113723) is 1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is XEKBNNVVCDSGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6S/c14-11(15)10-5-2-6-12(10)20(18,19)9-4-1-3-8(7-9)13(16)17/h1,3-4,7,10H,2,5-6H2,(H,14,15).
What are the key properties of 1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid?
1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 300.29 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3113723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).