3,3-dinitroazetidine;trifluoromethanesulfonic acid

C4H6F3N3O7S — CID 15149325

IUPAC3,3-dinitroazetidine;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.O=[N+]([O-])C1([N+](=O)[O-])CNC1
InChIInChI=1S/C3H5N3O4.CHF3O3S/c7-5(8)3(6(9)10)1-4-2-3;2-1(3,4)8(5,6)7/h4H,1-2H2;(H,5,6,7)
InChIKeyWLGGBIMGMOURPF-UHFFFAOYSA-N
MW297.17 g/mol
LogP-0.77
Rot. Bonds2

About 3,3-dinitroazetidine;trifluoromethanesulfonic acid

3,3-dinitroazetidine;trifluoromethanesulfonic acid (PubChem CID 15149325) has the molecular formula C4H6F3N3O7S and a molecular weight of 297.17 g/mol. Its IUPAC name is 3,3-dinitroazetidine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name3,3-dinitroazetidine;trifluoromethanesulfonic acid
PubChem CID15149325
Molecular FormulaC4H6F3N3O7S
Molecular Weight297.17 g/mol
Exact Mass296.99
IUPAC Name3,3-dinitroazetidine;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.O=[N+]([O-])C1([N+](=O)[O-])CNC1
InChIInChI=1S/C3H5N3O4.CHF3O3S/c7-5(8)3(6(9)10)1-4-2-3;2-1(3,4)8(5,6)7/h4H,1-2H2;(H,5,6,7)
InChIKeyWLGGBIMGMOURPF-UHFFFAOYSA-N
XLogP-0.77
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

3-N,3-N,3-N',3-N'-tetrafluoro-7,7-dinitro-1,5-diazocane-3,3-diamine
CID 18539312
2-methyl-2-nitropropane-1,3-diol;bis(trifluoromethanesulfonic acid)
CID 86663656
bis(trifluoromethanesulfonic acid);ytterbium
CID 72641674
platinum;trifluoromethanesulfonic acid
CID 87655055
trifluoromethanesulfonic acid;zinc
CID 45051803
osmium;bis(trifluoromethanesulfonic acid)
CID 174919112
trifluoromethanesulfonic acid;hydrofluoride
CID 87139590
dicalcium;hydride;nitric acid;sulfuric acid
CID 173395522
bis(trifluoromethanesulfonic acid);zinc;hydrate
CID 175736701
strontium;hydride;trifluoromethanesulfonic acid
CID 173218356
azane;osmium;tris(trifluoromethanesulfonic acid)
CID 85298772
hafnium;trifluoromethanesulfonic acid;hydrate
CID 174756468

Frequently Asked Questions

What is the IUPAC name of 3,3-dinitroazetidine;trifluoromethanesulfonic acid?
The IUPAC name of 3,3-dinitroazetidine;trifluoromethanesulfonic acid (CID 15149325) is 3,3-dinitroazetidine;trifluoromethanesulfonic acid.
What is the SMILES notation for 3,3-dinitroazetidine;trifluoromethanesulfonic acid?
The canonical SMILES for 3,3-dinitroazetidine;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.O=[N+]([O-])C1([N+](=O)[O-])CNC1.
What is the InChIKey of 3,3-dinitroazetidine;trifluoromethanesulfonic acid?
The InChIKey is WLGGBIMGMOURPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O4.CHF3O3S/c7-5(8)3(6(9)10)1-4-2-3;2-1(3,4)8(5,6)7/h4H,1-2H2;(H,5,6,7).
What are the key properties of 3,3-dinitroazetidine;trifluoromethanesulfonic acid?
3,3-dinitroazetidine;trifluoromethanesulfonic acid has a molecular weight of 297.17 g/mol, XLogP of -0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dinitroazetidine;trifluoromethanesulfonic acid is sourced from PubChem (CID 15149325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).