[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate

C5H9N3O10 — CID 15353

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IUPAC[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
SMILESO=[N+]([O-])OCC(CO)(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIInChI=1S/C5H9N3O10/c9-1-5(2-16-6(10)11,3-17-7(12)13)4-18-8(14)15/h9H,1-4H2
InChIKeyBRBAEHHXGZRCBK-UHFFFAOYSA-N
MW271.14 g/mol
LogP-1.41
Rot. Bonds10

About [2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate

[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate (PubChem CID 15353) has the molecular formula C5H9N3O10 and a molecular weight of 271.14 g/mol. Its IUPAC name is [2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
PubChem CID15353
Molecular FormulaC5H9N3O10
Molecular Weight271.14 g/mol
Exact Mass271.03
IUPAC Name[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
SMILESO=[N+]([O-])OCC(CO)(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIInChI=1S/C5H9N3O10/c9-1-5(2-16-6(10)11,3-17-7(12)13)4-18-8(14)15/h9H,1-4H2
InChIKeyBRBAEHHXGZRCBK-UHFFFAOYSA-N
XLogP-1.41
TPSA177.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 5-1.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

Pentaerythritol dinitrate
CID 6451293
Pentaerythritol mononitrate
CID 150933
Trimethylolethane dinitrate
CID 129701814
2,2-Bis-[(nitrooxy)methyl]-propanediol
CID 129864477
Trinitroxypentaerythritol
CID 137346158
[3-Hydroxy-2,2-bis(hydroxymethyl)-1,1-dinitrooxypropyl] nitrate
CID 15165156
[3-Hydroxy-2,2-bis(hydroxymethyl)propyl] nitrite
CID 15788596
[2,2-Bis(hydroxymethyl)-3-nitrosooxypropyl] nitrite
CID 15788597
[2-(Hydroxymethyl)-3-nitrosooxy-2-(nitrosooxymethyl)propyl] nitrite
CID 15788598
(3-Hydroxy-2,2-dimethylpropyl) nitrite
CID 19853663
2,2-Bis(hydroxymethyl)propane-1,3-diol;pentakis(nitric acid)
CID 19972130
[3-Hydroxy-2-(hydroxymethyl)propyl] nitrate
CID 20495181

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate?
The IUPAC name of [2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate (CID 15353) is [2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate.
What is the SMILES notation for [2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate?
The canonical SMILES for [2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate is O=[N+]([O-])OCC(CO)(CO[N+](=O)[O-])CO[N+](=O)[O-].
What is the InChIKey of [2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate?
The InChIKey is BRBAEHHXGZRCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O10/c9-1-5(2-16-6(10)11,3-17-7(12)13)4-18-8(14)15/h9H,1-4H2.
What are the key properties of [2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate?
[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate has a molecular weight of 271.14 g/mol, XLogP of -1.41, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate is sourced from PubChem (CID 15353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).