[2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate

C7H11N3O10 — CID 59748996

IUPAC[2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate
SMILESO=CCCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIInChI=1S/C7H11N3O10/c11-3-1-2-7(4-18-8(12)13,5-19-9(14)15)6-20-10(16)17/h3H,1-2,4-6H2
InChIKeyMHLYGYOSHSYEJY-UHFFFAOYSA-N
MW297.18 g/mol
LogP-0.42
Rot. Bonds12

About [2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate

[2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate (PubChem CID 59748996) has the molecular formula C7H11N3O10 and a molecular weight of 297.18 g/mol. Its IUPAC name is [2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate.

Molecular Properties

Compound Name[2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate
PubChem CID59748996
Molecular FormulaC7H11N3O10
Molecular Weight297.18 g/mol
Exact Mass297.04
IUPAC Name[2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate
SMILESO=CCCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]
InChIInChI=1S/C7H11N3O10/c11-3-1-2-7(4-18-8(12)13,5-19-9(14)15)6-20-10(16)17/h3H,1-2,4-6H2
InChIKeyMHLYGYOSHSYEJY-UHFFFAOYSA-N
XLogP-0.42
TPSA174.18 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate
CID 88530436
[2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
CID 86756333
[5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate
CID 91131370
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
(2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate
CID 139201473
[(2R)-2-hydroxypropyl] nitrate
CID 123944306
2-(hydroxymethyl)-2-nitropropane-1,3-diol;pentanedial
CID 87467041
2-(1-nitrooxypropan-2-yloxy)propyl nitrate
CID 142775716
2-nitrooxyethyl formate
CID 14616602

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate?
The IUPAC name of [2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate (CID 59748996) is [2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate.
What is the SMILES notation for [2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate?
The canonical SMILES for [2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate is O=CCCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-].
What is the InChIKey of [2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate?
The InChIKey is MHLYGYOSHSYEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O10/c11-3-1-2-7(4-18-8(12)13,5-19-9(14)15)6-20-10(16)17/h3H,1-2,4-6H2.
What are the key properties of [2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate?
[2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate has a molecular weight of 297.18 g/mol, XLogP of -0.42, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate is sourced from PubChem (CID 59748996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).