[1-(1-hydroxypiperidin-4-yl)oxy-3-nitrooxypropan-2-yl] nitrate

C8H15N3O8 — CID 91341939

IUPAC[1-(1-hydroxypiperidin-4-yl)oxy-3-nitrooxypropan-2-yl] nitrate
SMILESO=[N+]([O-])OCC(COC1CCN(O)CC1)O[N+](=O)[O-]
InChIInChI=1S/C8H15N3O8/c12-9-3-1-7(2-4-9)17-5-8(19-11(15)16)6-18-10(13)14/h7-8,12H,1-6H2
InChIKeyURCXRQNCCMTTME-UHFFFAOYSA-N
MW281.22 g/mol
LogP-0.36
Rot. Bonds8

About [1-(1-hydroxypiperidin-4-yl)oxy-3-nitrooxypropan-2-yl] nitrate

[1-(1-hydroxypiperidin-4-yl)oxy-3-nitrooxypropan-2-yl] nitrate (PubChem CID 91341939) has the molecular formula C8H15N3O8 and a molecular weight of 281.22 g/mol. Its IUPAC name is [1-(1-hydroxypiperidin-4-yl)oxy-3-nitrooxypropan-2-yl] nitrate.

Molecular Properties

Compound Name[1-(1-hydroxypiperidin-4-yl)oxy-3-nitrooxypropan-2-yl] nitrate
PubChem CID91341939
Molecular FormulaC8H15N3O8
Molecular Weight281.22 g/mol
Exact Mass281.09
IUPAC Name[1-(1-hydroxypiperidin-4-yl)oxy-3-nitrooxypropan-2-yl] nitrate
SMILESO=[N+]([O-])OCC(COC1CCN(O)CC1)O[N+](=O)[O-]
InChIInChI=1S/C8H15N3O8/c12-9-3-1-7(2-4-9)17-5-8(19-11(15)16)6-18-10(13)14/h7-8,12H,1-6H2
InChIKeyURCXRQNCCMTTME-UHFFFAOYSA-N
XLogP-0.36
TPSA137.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
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-(1-hydroxypiperidin-4-yl)oxy-3-nitrooxypropan-2-yl] nitrate?
The IUPAC name of [1-(1-hydroxypiperidin-4-yl)oxy-3-nitrooxypropan-2-yl] nitrate (CID 91341939) is [1-(1-hydroxypiperidin-4-yl)oxy-3-nitrooxypropan-2-yl] nitrate.
What is the SMILES notation for [1-(1-hydroxypiperidin-4-yl)oxy-3-nitrooxypropan-2-yl] nitrate?
The canonical SMILES for [1-(1-hydroxypiperidin-4-yl)oxy-3-nitrooxypropan-2-yl] nitrate is O=[N+]([O-])OCC(COC1CCN(O)CC1)O[N+](=O)[O-].
What is the InChIKey of [1-(1-hydroxypiperidin-4-yl)oxy-3-nitrooxypropan-2-yl] nitrate?
The InChIKey is URCXRQNCCMTTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O8/c12-9-3-1-7(2-4-9)17-5-8(19-11(15)16)6-18-10(13)14/h7-8,12H,1-6H2.
What are the key properties of [1-(1-hydroxypiperidin-4-yl)oxy-3-nitrooxypropan-2-yl] nitrate?
[1-(1-hydroxypiperidin-4-yl)oxy-3-nitrooxypropan-2-yl] nitrate has a molecular weight of 281.22 g/mol, XLogP of -0.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-hydroxypiperidin-4-yl)oxy-3-nitrooxypropan-2-yl] nitrate is sourced from PubChem (CID 91341939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).