5-fluoro-3-nitro-1H-pyridin-2-one;(5-fluoro-3-nitro-2-pyridinyl) 4-methylbenzenesulfonate

C17H12F2N4O8S — CID 158863975

IUPAC5-fluoro-3-nitro-1H-pyridin-2-one;(5-fluoro-3-nitro-2-pyridinyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ncc(F)cc2[N+](=O)[O-])cc1.O=c1[nH]cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9FN2O5S.C5H3FN2O3/c1-8-2-4-10(5-3-8)21(18,19)20-12-11(15(16)17)6-9(13)7-14-12;6-3-1-4(8(10)11)5(9)7-2-3/h2-7H,1H3;1-2H,(H,7,9)
InChIKeyJAZLVKREJGPANV-UHFFFAOYSA-N
MW470.37 g/mol
LogP2.63
Rot. Bonds5

About 5-fluoro-3-nitro-1H-pyridin-2-one;(5-fluoro-3-nitro-2-pyridinyl) 4-methylbenzenesulfonate

5-fluoro-3-nitro-1H-pyridin-2-one;(5-fluoro-3-nitro-2-pyridinyl) 4-methylbenzenesulfonate (PubChem CID 158863975) has the molecular formula C17H12F2N4O8S and a molecular weight of 470.37 g/mol. Its IUPAC name is 5-fluoro-3-nitro-1H-pyridin-2-one;(5-fluoro-3-nitro-2-pyridinyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name5-fluoro-3-nitro-1H-pyridin-2-one;(5-fluoro-3-nitro-2-pyridinyl) 4-methylbenzenesulfonate
PubChem CID158863975
Molecular FormulaC17H12F2N4O8S
Molecular Weight470.37 g/mol
Exact Mass470.03
IUPAC Name5-fluoro-3-nitro-1H-pyridin-2-one;(5-fluoro-3-nitro-2-pyridinyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2ncc(F)cc2[N+](=O)[O-])cc1.O=c1[nH]cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H9FN2O5S.C5H3FN2O3/c1-8-2-4-10(5-3-8)21(18,19)20-12-11(15(16)17)6-9(13)7-14-12;6-3-1-4(8(10)11)5(9)7-2-3/h2-7H,1H3;1-2H,(H,7,9)
InChIKeyJAZLVKREJGPANV-UHFFFAOYSA-N
XLogP2.63
TPSA175.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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5-fluoro-1-methyl-3-nitropyridin-2-one;5-fluoro-3-nitro-1H-pyridin-2-one
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2-(4-fluorophenyl)-5-methyl-3-nitropyridine
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CID 26949055
1-(4-fluorophenyl)-4-methyl-2-nitrobenzene
CID 46314619
5-methyl-3-nitro-2-propan-2-yloxypyridine
CID 124704568
(5-fluoro-2-nitrophenyl) 4-chlorobenzenesulfonate
CID 18075034
5-methyl-3-nitro-2-phenoxypyridine
CID 143610713
[2-methyl-6-(2-methyl-6-nitroanilino)-5-nitropyrimidin-4-yl] 4-methylbenzenesulfonate
CID 101103564

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-nitro-1H-pyridin-2-one;(5-fluoro-3-nitro-2-pyridinyl) 4-methylbenzenesulfonate?
The IUPAC name of 5-fluoro-3-nitro-1H-pyridin-2-one;(5-fluoro-3-nitro-2-pyridinyl) 4-methylbenzenesulfonate (CID 158863975) is 5-fluoro-3-nitro-1H-pyridin-2-one;(5-fluoro-3-nitro-2-pyridinyl) 4-methylbenzenesulfonate.
What is the SMILES notation for 5-fluoro-3-nitro-1H-pyridin-2-one;(5-fluoro-3-nitro-2-pyridinyl) 4-methylbenzenesulfonate?
The canonical SMILES for 5-fluoro-3-nitro-1H-pyridin-2-one;(5-fluoro-3-nitro-2-pyridinyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ncc(F)cc2[N+](=O)[O-])cc1.O=c1[nH]cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-3-nitro-1H-pyridin-2-one;(5-fluoro-3-nitro-2-pyridinyl) 4-methylbenzenesulfonate?
The InChIKey is JAZLVKREJGPANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O5S.C5H3FN2O3/c1-8-2-4-10(5-3-8)21(18,19)20-12-11(15(16)17)6-9(13)7-14-12;6-3-1-4(8(10)11)5(9)7-2-3/h2-7H,1H3;1-2H,(H,7,9).
What are the key properties of 5-fluoro-3-nitro-1H-pyridin-2-one;(5-fluoro-3-nitro-2-pyridinyl) 4-methylbenzenesulfonate?
5-fluoro-3-nitro-1H-pyridin-2-one;(5-fluoro-3-nitro-2-pyridinyl) 4-methylbenzenesulfonate has a molecular weight of 470.37 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-nitro-1H-pyridin-2-one;(5-fluoro-3-nitro-2-pyridinyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 158863975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).