[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C11H10BrClN2O5S — CID 168674045

IUPAC[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESO=C1CC(CS(=O)(=O)Cl)CN1c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10BrClN2O5S/c12-9-2-1-8(4-10(9)15(17)18)14-5-7(3-11(14)16)6-21(13,19)20/h1-2,4,7H,3,5-6H2
InChIKeyOGDKNCWLNJUMKB-UHFFFAOYSA-N
MW397.63 g/mol
LogP2.28
Rot. Bonds4

About [1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168674045) has the molecular formula C11H10BrClN2O5S and a molecular weight of 397.63 g/mol. Its IUPAC name is [1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168674045
Molecular FormulaC11H10BrClN2O5S
Molecular Weight397.63 g/mol
Exact Mass395.92
IUPAC Name[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESO=C1CC(CS(=O)(=O)Cl)CN1c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10BrClN2O5S/c12-9-2-1-8(4-10(9)15(17)18)14-5-7(3-11(14)16)6-21(13,19)20/h1-2,4,7H,3,5-6H2
InChIKeyOGDKNCWLNJUMKB-UHFFFAOYSA-N
XLogP2.28
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.63
LogP ≤ 52.28
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-chloro-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674046
4-(bromomethyl)-1-(4-bromo-3-nitrophenyl)pyrrolidin-2-one
CID 168505528
1-(4-bromo-3-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 79767866
[1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677044
[1-[3-bromo-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674011
[1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675707
4-(bromomethyl)-1-(4-hydroxy-3-nitrophenyl)pyrrolidin-2-one
CID 168505534
[1-(4-chloro-3-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674043
[5-oxo-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168674345
[1-(2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682362
S-[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706605
[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672650

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168674045) is [1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is O=C1CC(CS(=O)(=O)Cl)CN1c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of [1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is OGDKNCWLNJUMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2O5S/c12-9-2-1-8(4-10(9)15(17)18)14-5-7(3-11(14)16)6-21(13,19)20/h1-2,4,7H,3,5-6H2.
What are the key properties of [1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 397.63 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168674045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).