2,5-bis[fluoro(dinitro)methyl]-1,3,4-oxadiazole

C4F2N6O9 — CID 102360188

IUPAC2,5-bis[fluoro(dinitro)methyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])C(F)(c1nnc(C(F)([N+](=O)[O-])[N+](=O)[O-])o1)[N+](=O)[O-]
InChIInChI=1S/C4F2N6O9/c5-3(9(13)14,10(15)16)1-7-8-2(21-1)4(6,11(17)18)12(19)20
InChIKeyRFOYLDCSOGJHQW-UHFFFAOYSA-N
MW314.07 g/mol
LogP-0.66
Rot. Bonds6

About 2,5-bis[fluoro(dinitro)methyl]-1,3,4-oxadiazole

2,5-bis[fluoro(dinitro)methyl]-1,3,4-oxadiazole (PubChem CID 102360188) has the molecular formula C4F2N6O9 and a molecular weight of 314.07 g/mol. Its IUPAC name is 2,5-bis[fluoro(dinitro)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2,5-bis[fluoro(dinitro)methyl]-1,3,4-oxadiazole
PubChem CID102360188
Molecular FormulaC4F2N6O9
Molecular Weight314.07 g/mol
Exact Mass313.97
IUPAC Name2,5-bis[fluoro(dinitro)methyl]-1,3,4-oxadiazole
SMILESO=[N+]([O-])C(F)(c1nnc(C(F)([N+](=O)[O-])[N+](=O)[O-])o1)[N+](=O)[O-]
InChIInChI=1S/C4F2N6O9/c5-3(9(13)14,10(15)16)1-7-8-2(21-1)4(6,11(17)18)12(19)20
InChIKeyRFOYLDCSOGJHQW-UHFFFAOYSA-N
XLogP-0.66
TPSA211.48 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.07
LogP ≤ 5-0.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 2,5-bis[fluoro(dinitro)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2,5-bis[fluoro(dinitro)methyl]-1,3,4-oxadiazole (CID 102360188) is 2,5-bis[fluoro(dinitro)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2,5-bis[fluoro(dinitro)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2,5-bis[fluoro(dinitro)methyl]-1,3,4-oxadiazole is O=[N+]([O-])C(F)(c1nnc(C(F)([N+](=O)[O-])[N+](=O)[O-])o1)[N+](=O)[O-].
What is the InChIKey of 2,5-bis[fluoro(dinitro)methyl]-1,3,4-oxadiazole?
The InChIKey is RFOYLDCSOGJHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4F2N6O9/c5-3(9(13)14,10(15)16)1-7-8-2(21-1)4(6,11(17)18)12(19)20.
What are the key properties of 2,5-bis[fluoro(dinitro)methyl]-1,3,4-oxadiazole?
2,5-bis[fluoro(dinitro)methyl]-1,3,4-oxadiazole has a molecular weight of 314.07 g/mol, XLogP of -0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[fluoro(dinitro)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 102360188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).