[1-nitrooxy-3-(1-oxidopiperidin-1-ium-4-yl)oxypropan-2-yl] nitrate

C8H15N3O8 — CID 23377785

IUPAC[1-nitrooxy-3-(1-oxidopiperidin-1-ium-4-yl)oxypropan-2-yl] nitrate
SMILESO=[N+]([O-])OCC(COC1CC[NH+]([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/h7-9H,1-6H2
InChIKeyPPDSLFGSCCGPES-UHFFFAOYSA-N
MW281.22 g/mol
LogP-1.67
Rot. Bonds8

About [1-nitrooxy-3-(1-oxidopiperidin-1-ium-4-yl)oxypropan-2-yl] nitrate

[1-nitrooxy-3-(1-oxidopiperidin-1-ium-4-yl)oxypropan-2-yl] nitrate (PubChem CID 23377785) has the molecular formula C8H15N3O8 and a molecular weight of 281.22 g/mol. Its IUPAC name is [1-nitrooxy-3-(1-oxidopiperidin-1-ium-4-yl)oxypropan-2-yl] nitrate.

Molecular Properties

Compound Name[1-nitrooxy-3-(1-oxidopiperidin-1-ium-4-yl)oxypropan-2-yl] nitrate
PubChem CID23377785
Molecular FormulaC8H15N3O8
Molecular Weight281.22 g/mol
Exact Mass281.09
IUPAC Name[1-nitrooxy-3-(1-oxidopiperidin-1-ium-4-yl)oxypropan-2-yl] nitrate
SMILESO=[N+]([O-])OCC(COC1CC[NH+]([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/h7-9H,1-6H2
InChIKeyPPDSLFGSCCGPES-UHFFFAOYSA-N
XLogP-1.67
TPSA141.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 5-1.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-nitrooxy-3-(1-oxidopiperidin-1-ium-4-yl)oxypropan-2-yl] nitrate?
The IUPAC name of [1-nitrooxy-3-(1-oxidopiperidin-1-ium-4-yl)oxypropan-2-yl] nitrate (CID 23377785) is [1-nitrooxy-3-(1-oxidopiperidin-1-ium-4-yl)oxypropan-2-yl] nitrate.
What is the SMILES notation for [1-nitrooxy-3-(1-oxidopiperidin-1-ium-4-yl)oxypropan-2-yl] nitrate?
The canonical SMILES for [1-nitrooxy-3-(1-oxidopiperidin-1-ium-4-yl)oxypropan-2-yl] nitrate is O=[N+]([O-])OCC(COC1CC[NH+]([O-])CC1)O[N+](=O)[O-].
What is the InChIKey of [1-nitrooxy-3-(1-oxidopiperidin-1-ium-4-yl)oxypropan-2-yl] nitrate?
The InChIKey is PPDSLFGSCCGPES-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/h7-9H,1-6H2.
What are the key properties of [1-nitrooxy-3-(1-oxidopiperidin-1-ium-4-yl)oxypropan-2-yl] nitrate?
[1-nitrooxy-3-(1-oxidopiperidin-1-ium-4-yl)oxypropan-2-yl] nitrate has a molecular weight of 281.22 g/mol, XLogP of -1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-nitrooxy-3-(1-oxidopiperidin-1-ium-4-yl)oxypropan-2-yl] nitrate is sourced from PubChem (CID 23377785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).