[1-(2-chloro-3-nitro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C10H9ClFN3O5S — CID 168677301

IUPAC[1-(2-chloro-3-nitro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H9ClFN3O5S/c11-10-9(15(17)18)7(1-2-13-10)14-4-6(3-8(14)16)5-21(12,19)20/h1-2,6H,3-5H2
InChIKeyACLKEGIYOCCYKQ-UHFFFAOYSA-N
MW337.72 g/mol
LogP1.30
Rot. Bonds4

About [1-(2-chloro-3-nitro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-(2-chloro-3-nitro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168677301) has the molecular formula C10H9ClFN3O5S and a molecular weight of 337.72 g/mol. Its IUPAC name is [1-(2-chloro-3-nitro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(2-chloro-3-nitro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168677301
Molecular FormulaC10H9ClFN3O5S
Molecular Weight337.72 g/mol
Exact Mass336.99
IUPAC Name[1-(2-chloro-3-nitro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESO=C1CC(CS(=O)(=O)F)CN1c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C10H9ClFN3O5S/c11-10-9(15(17)18)7(1-2-13-10)14-4-6(3-8(14)16)5-21(12,19)20/h1-2,6H,3-5H2
InChIKeyACLKEGIYOCCYKQ-UHFFFAOYSA-N
XLogP1.30
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.72
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676216
[1-(2-chloro-4-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676030
[1-(2-hydroxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676957
[1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676858
[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677197
[1-(2-bromo-5-chlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676926
[1-(2-chloro-5-iodo-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676959
[1-(2-bromo-4-fluoro-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676903
[1-(3,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677009
[1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676870
[1-(2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677261
(5-oxo-1-pyridazin-4-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168677760

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-3-nitro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(2-chloro-3-nitro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168677301) is [1-(2-chloro-3-nitro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(2-chloro-3-nitro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(2-chloro-3-nitro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is O=C1CC(CS(=O)(=O)F)CN1c1ccnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of [1-(2-chloro-3-nitro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is ACLKEGIYOCCYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN3O5S/c11-10-9(15(17)18)7(1-2-13-10)14-4-6(3-8(14)16)5-21(12,19)20/h1-2,6H,3-5H2.
What are the key properties of [1-(2-chloro-3-nitro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(2-chloro-3-nitro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 337.72 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-3-nitro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168677301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).