3-methylsulfonyl-4-nitro-1-oxidopyridin-1-ium

C6H6N2O5S — CID 21294242

IUPAC3-methylsulfonyl-4-nitro-1-oxidopyridin-1-ium
SMILESCS(=O)(=O)c1c[n+]([O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O5S/c1-14(12,13)6-4-7(9)3-2-5(6)8(10)11/h2-4H,1H3
InChIKeyBXSBILRRRNMUSD-UHFFFAOYSA-N
MW218.19 g/mol
LogP-0.37
Rot. Bonds2

About 3-methylsulfonyl-4-nitro-1-oxidopyridin-1-ium

3-methylsulfonyl-4-nitro-1-oxidopyridin-1-ium (PubChem CID 21294242) has the molecular formula C6H6N2O5S and a molecular weight of 218.19 g/mol. Its IUPAC name is 3-methylsulfonyl-4-nitro-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3-methylsulfonyl-4-nitro-1-oxidopyridin-1-ium
PubChem CID21294242
Molecular FormulaC6H6N2O5S
Molecular Weight218.19 g/mol
Exact Mass218.00
IUPAC Name3-methylsulfonyl-4-nitro-1-oxidopyridin-1-ium
SMILESCS(=O)(=O)c1c[n+]([O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C6H6N2O5S/c1-14(12,13)6-4-7(9)3-2-5(6)8(10)11/h2-4H,1H3
InChIKeyBXSBILRRRNMUSD-UHFFFAOYSA-N
XLogP-0.37
TPSA104.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.19
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethane;1-methylsulfonyl-2-nitrobenzene
CID 143845795
3-bromo-4-nitro-1-oxidopyridin-1-ium
CID 548521
4-nitro-1-oxido-N-propylpyridin-1-ium-3-amine
CID 124804679
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
(Z)-N,N-dimethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine
CID 56777234
1,5-difluoro-2-methylsulfonyl-4-nitrobenzene
CID 152640256
(E)-N-ethyl-2-(4-nitro-1-oxidopyridin-1-ium-3-yl)ethenamine
CID 54792418
3-(2,4-dichlorophenoxy)-4-nitro-1-oxidopyridin-1-ium
CID 11771054
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene
CID 14438868
1,2,3-trimethyl-4-nitropyridin-1-ium
CID 54361617
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-4-nitro-1-oxidopyridin-1-ium?
The IUPAC name of 3-methylsulfonyl-4-nitro-1-oxidopyridin-1-ium (CID 21294242) is 3-methylsulfonyl-4-nitro-1-oxidopyridin-1-ium.
What is the SMILES notation for 3-methylsulfonyl-4-nitro-1-oxidopyridin-1-ium?
The canonical SMILES for 3-methylsulfonyl-4-nitro-1-oxidopyridin-1-ium is CS(=O)(=O)c1c[n+]([O-])ccc1[N+](=O)[O-].
What is the InChIKey of 3-methylsulfonyl-4-nitro-1-oxidopyridin-1-ium?
The InChIKey is BXSBILRRRNMUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O5S/c1-14(12,13)6-4-7(9)3-2-5(6)8(10)11/h2-4H,1H3.
What are the key properties of 3-methylsulfonyl-4-nitro-1-oxidopyridin-1-ium?
3-methylsulfonyl-4-nitro-1-oxidopyridin-1-ium has a molecular weight of 218.19 g/mol, XLogP of -0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-4-nitro-1-oxidopyridin-1-ium is sourced from PubChem (CID 21294242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).