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

C6H11N3O10 — CID 86756333

IUPAC[2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
SMILESCOCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIInChI=1S/C6H11N3O10/c1-16-2-6(3-17-7(10)11,4-18-8(12)13)5-19-9(14)15/h2-5H2,1H3
InChIKeyLIUKKSXXAWEQEH-UHFFFAOYSA-N
MW285.17 g/mol
LogP-0.76
Rot. Bonds11

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

[2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate (PubChem CID 86756333) has the molecular formula C6H11N3O10 and a molecular weight of 285.17 g/mol. Its IUPAC name is [2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate.

Molecular Properties

Compound Name[2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
PubChem CID86756333
Molecular FormulaC6H11N3O10
Molecular Weight285.17 g/mol
Exact Mass285.04
IUPAC Name[2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
SMILESCOCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIInChI=1S/C6H11N3O10/c1-16-2-6(3-17-7(10)11,4-18-8(12)13)5-19-9(14)15/h2-5H2,1H3
InChIKeyLIUKKSXXAWEQEH-UHFFFAOYSA-N
XLogP-0.76
TPSA166.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
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'}

Analyze [2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate
CID 88530436
[4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate
CID 89376990
4-nitrooxy-3,3-bis(nitrooxymethyl)butanoic acid
CID 86197232
[2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate
CID 90323338
bis[2,2-bis(nitromethyl)-3-nitrooxypropoxy]-oxoazanium
CID 90285497
[2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate
CID 59748996
[5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate
CID 91131370
methoxymethyl nitrate;methyl nitrate;hydroiodide
CID 161097007
(2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate
CID 139201473
(2S)-1-methoxy-2,3-dimethyl-2,3-dinitrobutane
CID 92840251
6-methoxyhexyl nitrate
CID 25193534
carbanide;methane;methoxymethyl nitrate;nitric acid;yttrium
CID 162066332

Frequently Asked Questions

What is the IUPAC name of [2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate?
The IUPAC name of [2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate (CID 86756333) is [2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate.
What is the SMILES notation for [2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate?
The canonical SMILES for [2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate is COCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-].
What is the InChIKey of [2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate?
The InChIKey is LIUKKSXXAWEQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O10/c1-16-2-6(3-17-7(10)11,4-18-8(12)13)5-19-9(14)15/h2-5H2,1H3.
What are the key properties of [2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate?
[2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate has a molecular weight of 285.17 g/mol, XLogP of -0.76, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate is sourced from PubChem (CID 86756333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).