5,6-dinitro-1,2,3,4-tetraoxa-5,6-diazacyclododecane

C6H12N4O8 — CID 87587383

IUPAC5,6-dinitro-1,2,3,4-tetraoxa-5,6-diazacyclododecane
SMILESO=[N+]([O-])N1CCCCCCOOOON1[N+](=O)[O-]
InChIInChI=1S/C6H12N4O8/c11-9(12)7-5-3-1-2-4-6-15-17-18-16-8(7)10(13)14/h1-6H2
InChIKeyOXQTUPSPLCJLOY-UHFFFAOYSA-N
MW268.18 g/mol
LogP0.19
Rot. Bonds2

About 5,6-dinitro-1,2,3,4-tetraoxa-5,6-diazacyclododecane

5,6-dinitro-1,2,3,4-tetraoxa-5,6-diazacyclododecane (PubChem CID 87587383) has the molecular formula C6H12N4O8 and a molecular weight of 268.18 g/mol. Its IUPAC name is 5,6-dinitro-1,2,3,4-tetraoxa-5,6-diazacyclododecane.

Molecular Properties

Compound Name5,6-dinitro-1,2,3,4-tetraoxa-5,6-diazacyclododecane
PubChem CID87587383
Molecular FormulaC6H12N4O8
Molecular Weight268.18 g/mol
Exact Mass268.07
IUPAC Name5,6-dinitro-1,2,3,4-tetraoxa-5,6-diazacyclododecane
SMILESO=[N+]([O-])N1CCCCCCOOOON1[N+](=O)[O-]
InChIInChI=1S/C6H12N4O8/c11-9(12)7-5-3-1-2-4-6-15-17-18-16-8(7)10(13)14/h1-6H2
InChIKeyOXQTUPSPLCJLOY-UHFFFAOYSA-N
XLogP0.19
TPSA129.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dinitro-1,2,3,4-tetraoxa-5,6-diazacyclododecane?
The IUPAC name of 5,6-dinitro-1,2,3,4-tetraoxa-5,6-diazacyclododecane (CID 87587383) is 5,6-dinitro-1,2,3,4-tetraoxa-5,6-diazacyclododecane.
What is the SMILES notation for 5,6-dinitro-1,2,3,4-tetraoxa-5,6-diazacyclododecane?
The canonical SMILES for 5,6-dinitro-1,2,3,4-tetraoxa-5,6-diazacyclododecane is O=[N+]([O-])N1CCCCCCOOOON1[N+](=O)[O-].
What is the InChIKey of 5,6-dinitro-1,2,3,4-tetraoxa-5,6-diazacyclododecane?
The InChIKey is OXQTUPSPLCJLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O8/c11-9(12)7-5-3-1-2-4-6-15-17-18-16-8(7)10(13)14/h1-6H2.
What are the key properties of 5,6-dinitro-1,2,3,4-tetraoxa-5,6-diazacyclododecane?
5,6-dinitro-1,2,3,4-tetraoxa-5,6-diazacyclododecane has a molecular weight of 268.18 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dinitro-1,2,3,4-tetraoxa-5,6-diazacyclododecane is sourced from PubChem (CID 87587383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).