1,3-dinitrooxypropan-2-yl nitrate;hydrofluoride

C3H6FN3O9 — CID 174259762

IUPAC1,3-dinitrooxypropan-2-yl nitrate;hydrofluoride
SMILESF.O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C3H5N3O9.FH/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10;/h3H,1-2H2;1H
InChIKeyLVVZYSKQLGPTTI-UHFFFAOYSA-N
MW247.09 g/mol
LogP-0.87
Rot. Bonds8

About 1,3-dinitrooxypropan-2-yl nitrate;hydrofluoride

1,3-dinitrooxypropan-2-yl nitrate;hydrofluoride (PubChem CID 174259762) has the molecular formula C3H6FN3O9 and a molecular weight of 247.09 g/mol. Its IUPAC name is 1,3-dinitrooxypropan-2-yl nitrate;hydrofluoride.

Molecular Properties

Compound Name1,3-dinitrooxypropan-2-yl nitrate;hydrofluoride
PubChem CID174259762
Molecular FormulaC3H6FN3O9
Molecular Weight247.09 g/mol
Exact Mass247.01
IUPAC Name1,3-dinitrooxypropan-2-yl nitrate;hydrofluoride
SMILESF.O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]
InChIInChI=1S/C3H5N3O9.FH/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10;/h3H,1-2H2;1H
InChIKeyLVVZYSKQLGPTTI-UHFFFAOYSA-N
XLogP-0.87
TPSA157.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 1,3-dinitrooxypropan-2-yl nitrate;hydrofluoride?
The IUPAC name of 1,3-dinitrooxypropan-2-yl nitrate;hydrofluoride (CID 174259762) is 1,3-dinitrooxypropan-2-yl nitrate;hydrofluoride.
What is the SMILES notation for 1,3-dinitrooxypropan-2-yl nitrate;hydrofluoride?
The canonical SMILES for 1,3-dinitrooxypropan-2-yl nitrate;hydrofluoride is F.O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-].
What is the InChIKey of 1,3-dinitrooxypropan-2-yl nitrate;hydrofluoride?
The InChIKey is LVVZYSKQLGPTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5N3O9.FH/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10;/h3H,1-2H2;1H.
What are the key properties of 1,3-dinitrooxypropan-2-yl nitrate;hydrofluoride?
1,3-dinitrooxypropan-2-yl nitrate;hydrofluoride has a molecular weight of 247.09 g/mol, XLogP of -0.87, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrooxypropan-2-yl nitrate;hydrofluoride is sourced from PubChem (CID 174259762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).