2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium

C14H12N2O5S — CID 4842190

IUPAC2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium
SMILESO=[N+]([O-])c1cc2c(c(CSc3cccc[n+]3[O-])c1)OCOC2
InChIInChI=1S/C14H12N2O5S/c17-15-4-2-1-3-13(15)22-8-11-6-12(16(18)19)5-10-7-20-9-21-14(10)11/h1-6H,7-9H2
InChIKeyOSXSPQWLGXBRQV-UHFFFAOYSA-N
MW320.33 g/mol
LogP2.39
Rot. Bonds4

About 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium

2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium (PubChem CID 4842190) has the molecular formula C14H12N2O5S and a molecular weight of 320.33 g/mol. Its IUPAC name is 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium
PubChem CID4842190
Molecular FormulaC14H12N2O5S
Molecular Weight320.33 g/mol
Exact Mass320.05
IUPAC Name2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium
SMILESO=[N+]([O-])c1cc2c(c(CSc3cccc[n+]3[O-])c1)OCOC2
InChIInChI=1S/C14H12N2O5S/c17-15-4-2-1-3-13(15)22-8-11-6-12(16(18)19)5-10-7-20-9-21-14(10)11/h1-6H,7-9H2
InChIKeyOSXSPQWLGXBRQV-UHFFFAOYSA-N
XLogP2.39
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium?
The IUPAC name of 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium (CID 4842190) is 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium is O=[N+]([O-])c1cc2c(c(CSc3cccc[n+]3[O-])c1)OCOC2.
What is the InChIKey of 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium?
The InChIKey is OSXSPQWLGXBRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5S/c17-15-4-2-1-3-13(15)22-8-11-6-12(16(18)19)5-10-7-20-9-21-14(10)11/h1-6H,7-9H2.
What are the key properties of 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium?
2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium has a molecular weight of 320.33 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 4842190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).