2,2-bis(3-fluoro-3,3-dinitropropyl)oxasilinane

C10H16F2N4O9Si — CID 23342722

IUPAC2,2-bis(3-fluoro-3,3-dinitropropyl)oxasilinane
SMILESO=[N+]([O-])C(F)(CC[Si]1(CCC(F)([N+](=O)[O-])[N+](=O)[O-])CCCCO1)[N+](=O)[O-]
InChIInChI=1S/C10H16F2N4O9Si/c11-9(13(17)18,14(19)20)3-7-26(6-2-1-5-25-26)8-4-10(12,15(21)22)16(23)24/h1-8H2
InChIKeyLQEXHEUVAOWUFI-UHFFFAOYSA-N
MW402.34 g/mol
LogP1.88
Rot. Bonds10

About 2,2-bis(3-fluoro-3,3-dinitropropyl)oxasilinane

2,2-bis(3-fluoro-3,3-dinitropropyl)oxasilinane (PubChem CID 23342722) has the molecular formula C10H16F2N4O9Si and a molecular weight of 402.34 g/mol. Its IUPAC name is 2,2-bis(3-fluoro-3,3-dinitropropyl)oxasilinane.

Molecular Properties

Compound Name2,2-bis(3-fluoro-3,3-dinitropropyl)oxasilinane
PubChem CID23342722
Molecular FormulaC10H16F2N4O9Si
Molecular Weight402.34 g/mol
Exact Mass402.07
IUPAC Name2,2-bis(3-fluoro-3,3-dinitropropyl)oxasilinane
SMILESO=[N+]([O-])C(F)(CC[Si]1(CCC(F)([N+](=O)[O-])[N+](=O)[O-])CCCCO1)[N+](=O)[O-]
InChIInChI=1S/C10H16F2N4O9Si/c11-9(13(17)18,14(19)20)3-7-26(6-2-1-5-25-26)8-4-10(12,15(21)22)16(23)24/h1-8H2
InChIKeyLQEXHEUVAOWUFI-UHFFFAOYSA-N
XLogP1.88
TPSA181.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 2,2-bis(3-fluoro-3,3-dinitropropyl)oxasilinane?
The IUPAC name of 2,2-bis(3-fluoro-3,3-dinitropropyl)oxasilinane (CID 23342722) is 2,2-bis(3-fluoro-3,3-dinitropropyl)oxasilinane.
What is the SMILES notation for 2,2-bis(3-fluoro-3,3-dinitropropyl)oxasilinane?
The canonical SMILES for 2,2-bis(3-fluoro-3,3-dinitropropyl)oxasilinane is O=[N+]([O-])C(F)(CC[Si]1(CCC(F)([N+](=O)[O-])[N+](=O)[O-])CCCCO1)[N+](=O)[O-].
What is the InChIKey of 2,2-bis(3-fluoro-3,3-dinitropropyl)oxasilinane?
The InChIKey is LQEXHEUVAOWUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N4O9Si/c11-9(13(17)18,14(19)20)3-7-26(6-2-1-5-25-26)8-4-10(12,15(21)22)16(23)24/h1-8H2.
What are the key properties of 2,2-bis(3-fluoro-3,3-dinitropropyl)oxasilinane?
2,2-bis(3-fluoro-3,3-dinitropropyl)oxasilinane has a molecular weight of 402.34 g/mol, XLogP of 1.88, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3-fluoro-3,3-dinitropropyl)oxasilinane is sourced from PubChem (CID 23342722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).