5-chloro-6-(2-fluoro-2,2-dinitroethoxy)-[1,2,5]oxadiazolo[3,4-b]pyrazine

C6H2ClFN6O6 — CID 156773088

IUPAC5-chloro-6-(2-fluoro-2,2-dinitroethoxy)-[1,2,5]oxadiazolo[3,4-b]pyrazine
SMILESO=[N+]([O-])C(F)(COc1nc2nonc2nc1Cl)[N+](=O)[O-]
InChIInChI=1S/C6H2ClFN6O6/c7-2-5(10-4-3(9-2)11-20-12-4)19-1-6(8,13(15)16)14(17)18/h1H2
InChIKeyGEADZJVBIPQFJA-UHFFFAOYSA-N
MW308.57 g/mol
LogP0.22
Rot. Bonds5

About 5-chloro-6-(2-fluoro-2,2-dinitroethoxy)-[1,2,5]oxadiazolo[3,4-b]pyrazine

5-chloro-6-(2-fluoro-2,2-dinitroethoxy)-[1,2,5]oxadiazolo[3,4-b]pyrazine (PubChem CID 156773088) has the molecular formula C6H2ClFN6O6 and a molecular weight of 308.57 g/mol. Its IUPAC name is 5-chloro-6-(2-fluoro-2,2-dinitroethoxy)-[1,2,5]oxadiazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name5-chloro-6-(2-fluoro-2,2-dinitroethoxy)-[1,2,5]oxadiazolo[3,4-b]pyrazine
PubChem CID156773088
Molecular FormulaC6H2ClFN6O6
Molecular Weight308.57 g/mol
Exact Mass307.97
IUPAC Name5-chloro-6-(2-fluoro-2,2-dinitroethoxy)-[1,2,5]oxadiazolo[3,4-b]pyrazine
SMILESO=[N+]([O-])C(F)(COc1nc2nonc2nc1Cl)[N+](=O)[O-]
InChIInChI=1S/C6H2ClFN6O6/c7-2-5(10-4-3(9-2)11-20-12-4)19-1-6(8,13(15)16)14(17)18/h1H2
InChIKeyGEADZJVBIPQFJA-UHFFFAOYSA-N
XLogP0.22
TPSA160.21 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.57
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-chloro-6-(2-fluoro-2,2-dinitroethoxy)-[1,2,5]oxadiazolo[3,4-b]pyrazine?
The IUPAC name of 5-chloro-6-(2-fluoro-2,2-dinitroethoxy)-[1,2,5]oxadiazolo[3,4-b]pyrazine (CID 156773088) is 5-chloro-6-(2-fluoro-2,2-dinitroethoxy)-[1,2,5]oxadiazolo[3,4-b]pyrazine.
What is the SMILES notation for 5-chloro-6-(2-fluoro-2,2-dinitroethoxy)-[1,2,5]oxadiazolo[3,4-b]pyrazine?
The canonical SMILES for 5-chloro-6-(2-fluoro-2,2-dinitroethoxy)-[1,2,5]oxadiazolo[3,4-b]pyrazine is O=[N+]([O-])C(F)(COc1nc2nonc2nc1Cl)[N+](=O)[O-].
What is the InChIKey of 5-chloro-6-(2-fluoro-2,2-dinitroethoxy)-[1,2,5]oxadiazolo[3,4-b]pyrazine?
The InChIKey is GEADZJVBIPQFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClFN6O6/c7-2-5(10-4-3(9-2)11-20-12-4)19-1-6(8,13(15)16)14(17)18/h1H2.
What are the key properties of 5-chloro-6-(2-fluoro-2,2-dinitroethoxy)-[1,2,5]oxadiazolo[3,4-b]pyrazine?
5-chloro-6-(2-fluoro-2,2-dinitroethoxy)-[1,2,5]oxadiazolo[3,4-b]pyrazine has a molecular weight of 308.57 g/mol, XLogP of 0.22, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(2-fluoro-2,2-dinitroethoxy)-[1,2,5]oxadiazolo[3,4-b]pyrazine is sourced from PubChem (CID 156773088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).