(1-fluoro-3-nitrooxypropan-2-yl) nitrate

C3H5FN2O6 — CID 10197965

IUPAC(1-fluoro-3-nitrooxypropan-2-yl) nitrate
SMILESO=[N+]([O-])OCC(CF)O[N+](=O)[O-]
InChIInChI=1S/C3H5FN2O6/c4-1-3(12-6(9)10)2-11-5(7)8/h3H,1-2H2
InChIKeyHKUPDUFVYVLELI-UHFFFAOYSA-N
MW184.08 g/mol
LogP-0.26
Rot. Bonds6

About (1-fluoro-3-nitrooxypropan-2-yl) nitrate

(1-fluoro-3-nitrooxypropan-2-yl) nitrate (PubChem CID 10197965) has the molecular formula C3H5FN2O6 and a molecular weight of 184.08 g/mol. Its IUPAC name is (1-fluoro-3-nitrooxypropan-2-yl) nitrate.

Molecular Properties

Compound Name(1-fluoro-3-nitrooxypropan-2-yl) nitrate
PubChem CID10197965
Molecular FormulaC3H5FN2O6
Molecular Weight184.08 g/mol
Exact Mass184.01
IUPAC Name(1-fluoro-3-nitrooxypropan-2-yl) nitrate
SMILESO=[N+]([O-])OCC(CF)O[N+](=O)[O-]
InChIInChI=1S/C3H5FN2O6/c4-1-3(12-6(9)10)2-11-5(7)8/h3H,1-2H2
InChIKeyHKUPDUFVYVLELI-UHFFFAOYSA-N
XLogP-0.26
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.08
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

Propylene glycol dinitrate
CID 22933
Nitrous acid, 1,2,3-propanetriyl ester
CID 15788595
[(2S)-1-nitrooxypropan-2-yl] nitrate
CID 21075956
[(2R)-1-nitrooxypropan-2-yl] nitrate
CID 76967170
1-Nitrosooxypropan-2-yl nitrite
CID 87283551
[(2R)-1-nitrosooxypropan-2-yl] nitrite
CID 153598991
[(2S)-1-nitrosooxypropan-2-yl] nitrite
CID 153598992
1,3-Dinitrooxypropan-2-yl nitrate;hydrofluoride
CID 174259762

Frequently Asked Questions

What is the IUPAC name of (1-fluoro-3-nitrooxypropan-2-yl) nitrate?
The IUPAC name of (1-fluoro-3-nitrooxypropan-2-yl) nitrate (CID 10197965) is (1-fluoro-3-nitrooxypropan-2-yl) nitrate.
What is the SMILES notation for (1-fluoro-3-nitrooxypropan-2-yl) nitrate?
The canonical SMILES for (1-fluoro-3-nitrooxypropan-2-yl) nitrate is O=[N+]([O-])OCC(CF)O[N+](=O)[O-].
What is the InChIKey of (1-fluoro-3-nitrooxypropan-2-yl) nitrate?
The InChIKey is HKUPDUFVYVLELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5FN2O6/c4-1-3(12-6(9)10)2-11-5(7)8/h3H,1-2H2.
What are the key properties of (1-fluoro-3-nitrooxypropan-2-yl) nitrate?
(1-fluoro-3-nitrooxypropan-2-yl) nitrate has a molecular weight of 184.08 g/mol, XLogP of -0.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluoro-3-nitrooxypropan-2-yl) nitrate is sourced from PubChem (CID 10197965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).