3-[5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one

C18H14N2O7S — CID 141121818

IUPAC3-[5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one
SMILESCS(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])c(Oc3ccc[nH]c3=O)c2)cc1
InChIInChI=1S/C18H14N2O7S/c1-28(24,25)14-7-4-12(5-8-14)26-13-6-9-15(20(22)23)17(11-13)27-16-3-2-10-19-18(16)21/h2-11H,1H3,(H,19,21)
InChIKeyHMRVCTKQSSYVRC-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.27
Rot. Bonds6

About 3-[5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one

3-[5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one (PubChem CID 141121818) has the molecular formula C18H14N2O7S and a molecular weight of 402.38 g/mol. Its IUPAC name is 3-[5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one
PubChem CID141121818
Molecular FormulaC18H14N2O7S
Molecular Weight402.38 g/mol
Exact Mass402.05
IUPAC Name3-[5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one
SMILESCS(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])c(Oc3ccc[nH]c3=O)c2)cc1
InChIInChI=1S/C18H14N2O7S/c1-28(24,25)14-7-4-12(5-8-14)26-13-6-9-15(20(22)23)17(11-13)27-16-3-2-10-19-18(16)21/h2-11H,1H3,(H,19,21)
InChIKeyHMRVCTKQSSYVRC-UHFFFAOYSA-N
XLogP3.27
TPSA128.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[3-amino-5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one
CID 140524605
4-fluoro-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 60592221
4-methoxy-1-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 163575479
methyl 2-[2-[5-(4-fluorophenoxy)-2-nitrophenoxy]phenoxy]acetate
CID 57230084
1,2-dimethoxy-4-(2-nitrophenoxy)benzene
CID 11369382
1-chloro-3-(4-methylsulfonylphenoxy)-2-nitrobenzene
CID 104835375
1-(2-methoxyphenoxy)-4-methylsulfonyl-2-nitrobenzene
CID 66999029
4-(4-methylsulfonyl-2-nitrophenoxy)aniline
CID 61027295
4-bromo-5-(4-methylsulfonylphenoxy)-2-nitroaniline
CID 23145228
4-fluoro-1-(3-methylsulfonylphenoxy)-2-nitrobenzene
CID 60504667
2-methylsulfonyl-5-[4-nitro-3-(oxan-4-yloxy)phenoxy]pyridine
CID 66726079
1-(4-methylphenoxy)-2-nitrobenzene
CID 3377310

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one?
The IUPAC name of 3-[5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one (CID 141121818) is 3-[5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one.
What is the SMILES notation for 3-[5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one?
The canonical SMILES for 3-[5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one is CS(=O)(=O)c1ccc(Oc2ccc([N+](=O)[O-])c(Oc3ccc[nH]c3=O)c2)cc1.
What is the InChIKey of 3-[5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one?
The InChIKey is HMRVCTKQSSYVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O7S/c1-28(24,25)14-7-4-12(5-8-14)26-13-6-9-15(20(22)23)17(11-13)27-16-3-2-10-19-18(16)21/h2-11H,1H3,(H,19,21).
What are the key properties of 3-[5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one?
3-[5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one has a molecular weight of 402.38 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylsulfonylphenoxy)-2-nitrophenoxy]-1H-pyridin-2-one is sourced from PubChem (CID 141121818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).