5-fluoro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol

C6H2FN3O5 — CID 137211581

IUPAC5-fluoro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol
SMILESO=[N+]([O-])c1cc(F)c(O)c2c1no[n+]2[O-]
InChIInChI=1S/C6H2FN3O5/c7-2-1-3(9(12)13)4-5(6(2)11)10(14)15-8-4/h1,11H
InChIKeyGTGMBSKSCQHCJY-UHFFFAOYSA-N
MW215.10 g/mol
LogP0.21
Rot. Bonds1

About 5-fluoro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol

5-fluoro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol (PubChem CID 137211581) has the molecular formula C6H2FN3O5 and a molecular weight of 215.10 g/mol. Its IUPAC name is 5-fluoro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol.

Molecular Properties

Compound Name5-fluoro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol
PubChem CID137211581
Molecular FormulaC6H2FN3O5
Molecular Weight215.10 g/mol
Exact Mass215.00
IUPAC Name5-fluoro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol
SMILESO=[N+]([O-])c1cc(F)c(O)c2c1no[n+]2[O-]
InChIInChI=1S/C6H2FN3O5/c7-2-1-3(9(12)13)4-5(6(2)11)10(14)15-8-4/h1,11H
InChIKeyGTGMBSKSCQHCJY-UHFFFAOYSA-N
XLogP0.21
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.10
LogP ≤ 50.21
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol?
The IUPAC name of 5-fluoro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol (CID 137211581) is 5-fluoro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol.
What is the SMILES notation for 5-fluoro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol?
The canonical SMILES for 5-fluoro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol is O=[N+]([O-])c1cc(F)c(O)c2c1no[n+]2[O-].
What is the InChIKey of 5-fluoro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol?
The InChIKey is GTGMBSKSCQHCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2FN3O5/c7-2-1-3(9(12)13)4-5(6(2)11)10(14)15-8-4/h1,11H.
What are the key properties of 5-fluoro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol?
5-fluoro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol has a molecular weight of 215.10 g/mol, XLogP of 0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-nitro-3-oxido-2,1,3-benzoxadiazol-3-ium-4-ol is sourced from PubChem (CID 137211581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).