[4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate

C6H11N3O10 — CID 88530436

IUPAC[4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate
SMILESO=[N+]([O-])OCC(CCO)(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIInChI=1S/C6H11N3O10/c10-2-1-6(3-17-7(11)12,4-18-8(13)14)5-19-9(15)16/h10H,1-5H2
InChIKeyLDLFHJNHGVNNKQ-UHFFFAOYSA-N
MW285.17 g/mol
LogP-1.02
Rot. Bonds11

About [4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate

[4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate (PubChem CID 88530436) has the molecular formula C6H11N3O10 and a molecular weight of 285.17 g/mol. Its IUPAC name is [4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate.

Molecular Properties

Compound Name[4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate
PubChem CID88530436
Molecular FormulaC6H11N3O10
Molecular Weight285.17 g/mol
Exact Mass285.04
IUPAC Name[4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate
SMILESO=[N+]([O-])OCC(CCO)(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIInChI=1S/C6H11N3O10/c10-2-1-6(3-17-7(11)12,4-18-8(13)14)5-19-9(15)16/h10H,1-5H2
InChIKeyLDLFHJNHGVNNKQ-UHFFFAOYSA-N
XLogP-1.02
TPSA177.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 5-1.02
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

[5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate
CID 91131370
[2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate
CID 59748996
[2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
CID 86756333
2,2-bis(hydroxymethyl)butane-1,4-diol;tris(nitric acid)
CID 159556185
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
[4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate
CID 89376990
(1,2,4-trihydroxy-1,1-dinitrooxybutan-2-yl) nitrate
CID 137346138
(2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate
CID 139201473
5-chlorotetrazine;[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
CID 118693224
3,3-dimethyl-4-nitropentan-1-ol
CID 118212610

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate?
The IUPAC name of [4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate (CID 88530436) is [4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate.
What is the SMILES notation for [4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate?
The canonical SMILES for [4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate is O=[N+]([O-])OCC(CCO)(CO[N+](=O)[O-])CO[N+](=O)[O-].
What is the InChIKey of [4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate?
The InChIKey is LDLFHJNHGVNNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O10/c10-2-1-6(3-17-7(11)12,4-18-8(13)14)5-19-9(15)16/h10H,1-5H2.
What are the key properties of [4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate?
[4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate has a molecular weight of 285.17 g/mol, XLogP of -1.02, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate is sourced from PubChem (CID 88530436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).