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

C11H12FN3O5S — CID 168676216

IUPAC[1-(4-methyl-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCc1ccnc(N2CC(CS(=O)(=O)F)CC2=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H12FN3O5S/c1-7-2-3-13-11(10(7)15(17)18)14-5-8(4-9(14)16)6-21(12,19)20/h2-3,8H,4-6H2,1H3
InChIKeyPCGNVQVAHUIUAY-UHFFFAOYSA-N
MW317.30 g/mol
LogP0.95
Rot. Bonds4

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

[1-(4-methyl-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168676216) has the molecular formula C11H12FN3O5S and a molecular weight of 317.30 g/mol. Its IUPAC name is [1-(4-methyl-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-(4-methyl-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168676216
Molecular FormulaC11H12FN3O5S
Molecular Weight317.30 g/mol
Exact Mass317.05
IUPAC Name[1-(4-methyl-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCc1ccnc(N2CC(CS(=O)(=O)F)CC2=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H12FN3O5S/c1-7-2-3-13-11(10(7)15(17)18)14-5-8(4-9(14)16)6-21(12,19)20/h2-3,8H,4-6H2,1H3
InChIKeyPCGNVQVAHUIUAY-UHFFFAOYSA-N
XLogP0.95
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-nitro-2-pyridinyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714620
[1-(2-chloro-3-nitro-4-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677301
[1-(2-chloro-4-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676030
[1-(3-bromo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677375
[1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675851
[1-(3-methyl-5-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673476
[1-(5-cyano-2-methylpyrimidin-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676055
[1-(3,5-dibromo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677358
[1-(2-hydroxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676957
[1-(4-methoxy-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675758
[1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676037
[1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675707

Frequently Asked Questions

What is the IUPAC name of [1-(4-methyl-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-(4-methyl-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168676216) is [1-(4-methyl-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-(4-methyl-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-(4-methyl-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is Cc1ccnc(N2CC(CS(=O)(=O)F)CC2=O)c1[N+](=O)[O-].
What is the InChIKey of [1-(4-methyl-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is PCGNVQVAHUIUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O5S/c1-7-2-3-13-11(10(7)15(17)18)14-5-8(4-9(14)16)6-21(12,19)20/h2-3,8H,4-6H2,1H3.
What are the key properties of [1-(4-methyl-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-(4-methyl-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 317.30 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methyl-3-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168676216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).