[5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate

C7H14N2O8 — CID 91131370

IUPAC[5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate
SMILESO=[N+]([O-])OCC(CO)(CCCO)CO[N+](=O)[O-]
InChIInChI=1S/C7H14N2O8/c10-3-1-2-7(4-11,5-16-8(12)13)6-17-9(14)15/h10-11H,1-6H2
InChIKeyPKGPWQDIQKWBSN-UHFFFAOYSA-N
MW254.19 g/mol
LogP-0.85
Rot. Bonds10

About [5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate

[5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate (PubChem CID 91131370) has the molecular formula C7H14N2O8 and a molecular weight of 254.19 g/mol. Its IUPAC name is [5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate.

Molecular Properties

Compound Name[5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate
PubChem CID91131370
Molecular FormulaC7H14N2O8
Molecular Weight254.19 g/mol
Exact Mass254.08
IUPAC Name[5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate
SMILESO=[N+]([O-])OCC(CO)(CCCO)CO[N+](=O)[O-]
InChIInChI=1S/C7H14N2O8/c10-3-1-2-7(4-11,5-16-8(12)13)6-17-9(14)15/h10-11H,1-6H2
InChIKeyPKGPWQDIQKWBSN-UHFFFAOYSA-N
XLogP-0.85
TPSA145.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
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 [5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate?
The IUPAC name of [5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate (CID 91131370) is [5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate.
What is the SMILES notation for [5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate?
The canonical SMILES for [5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate is O=[N+]([O-])OCC(CO)(CCCO)CO[N+](=O)[O-].
What is the InChIKey of [5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate?
The InChIKey is PKGPWQDIQKWBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O8/c10-3-1-2-7(4-11,5-16-8(12)13)6-17-9(14)15/h10-11H,1-6H2.
What are the key properties of [5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate?
[5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate has a molecular weight of 254.19 g/mol, XLogP of -0.85, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate is sourced from PubChem (CID 91131370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).