1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidine

C11H14N2O4S — CID 2956114

IUPAC1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C11H14N2O4S/c1-9-4-5-10(13(14)15)8-11(9)18(16,17)12-6-2-3-7-12/h4-5,8H,2-3,6-7H2,1H3
InChIKeyUAWVQXHNCPBOGA-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.69
Rot. Bonds3

About 1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidine

1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidine (PubChem CID 2956114) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidine
PubChem CID2956114
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidine
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C11H14N2O4S/c1-9-4-5-10(13(14)15)8-11(9)18(16,17)12-6-2-3-7-12/h4-5,8H,2-3,6-7H2,1H3
InChIKeyUAWVQXHNCPBOGA-UHFFFAOYSA-N
XLogP1.69
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.69
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidine?
The IUPAC name of 1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidine (CID 2956114) is 1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidine.
What is the SMILES notation for 1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidine?
The canonical SMILES for 1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidine is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidine?
The InChIKey is UAWVQXHNCPBOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-9-4-5-10(13(14)15)8-11(9)18(16,17)12-6-2-3-7-12/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidine?
1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidine has a molecular weight of 270.31 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-nitrophenyl)sulfonylpyrrolidine is sourced from PubChem (CID 2956114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).