1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride

C11H11ClN2O5S — CID 168711758

IUPAC1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCc1ccc(N2CC(S(=O)(=O)Cl)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O5S/c1-7-2-3-8(4-10(7)14(16)17)13-6-9(5-11(13)15)20(12,18)19/h2-4,9H,5-6H2,1H3
InChIKeyMLFXWHZDRDQJKV-UHFFFAOYSA-N
MW318.74 g/mol
LogP1.58
Rot. Bonds3

About 1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride

1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168711758) has the molecular formula C11H11ClN2O5S and a molecular weight of 318.74 g/mol. Its IUPAC name is 1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168711758
Molecular FormulaC11H11ClN2O5S
Molecular Weight318.74 g/mol
Exact Mass318.01
IUPAC Name1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
SMILESCc1ccc(N2CC(S(=O)(=O)Cl)CC2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11ClN2O5S/c1-7-2-3-8(4-10(7)14(16)17)13-6-9(5-11(13)15)20(12,18)19/h2-4,9H,5-6H2,1H3
InChIKeyMLFXWHZDRDQJKV-UHFFFAOYSA-N
XLogP1.58
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.74
LogP ≤ 51.58
H-Bond Donors ≤ 50
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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Related Compounds

1-(4-methyl-3-nitrophenyl)-4-sulfanylpyrrolidin-2-one
CID 168708909
1-(5-chloro-2-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711652
(3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94076167
1-(6-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711787
S-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705583
2-nitro-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
CID 168718770
(3S)-N-(4-chlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056619
4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one
CID 168504409
(3R)-N-(2,6-dimethylphenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056624
1-(3-chloro-4-iodophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712434
[1-(4-chloro-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674046
[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674045

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride (CID 168711758) is 1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride is Cc1ccc(N2CC(S(=O)(=O)Cl)CC2=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is MLFXWHZDRDQJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O5S/c1-7-2-3-8(4-10(7)14(16)17)13-6-9(5-11(13)15)20(12,18)19/h2-4,9H,5-6H2,1H3.
What are the key properties of 1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride?
1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 318.74 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168711758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).