5,8-dinitrocycloocta-1,3,6-triene

C8H8N2O4 — CID 71350122

IUPAC5,8-dinitrocycloocta-1,3,6-triene
SMILESO=[N+]([O-])C1C=CC=CC([N+](=O)[O-])C=C1
InChIInChI=1S/C8H8N2O4/c11-9(12)7-3-1-2-4-8(6-5-7)10(13)14/h1-8H
InChIKeyACWCUWDXTWUUBY-UHFFFAOYSA-N
MW196.16 g/mol
LogP0.96
Rot. Bonds2

About 5,8-dinitrocycloocta-1,3,6-triene

5,8-dinitrocycloocta-1,3,6-triene (PubChem CID 71350122) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 5,8-dinitrocycloocta-1,3,6-triene.

Molecular Properties

Compound Name5,8-dinitrocycloocta-1,3,6-triene
PubChem CID71350122
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name5,8-dinitrocycloocta-1,3,6-triene
SMILESO=[N+]([O-])C1C=CC=CC([N+](=O)[O-])C=C1
InChIInChI=1S/C8H8N2O4/c11-9(12)7-3-1-2-4-8(6-5-7)10(13)14/h1-8H
InChIKeyACWCUWDXTWUUBY-UHFFFAOYSA-N
XLogP0.96
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,8-dinitrocycloocta-1,3,6-triene?
The IUPAC name of 5,8-dinitrocycloocta-1,3,6-triene (CID 71350122) is 5,8-dinitrocycloocta-1,3,6-triene.
What is the SMILES notation for 5,8-dinitrocycloocta-1,3,6-triene?
The canonical SMILES for 5,8-dinitrocycloocta-1,3,6-triene is O=[N+]([O-])C1C=CC=CC([N+](=O)[O-])C=C1.
What is the InChIKey of 5,8-dinitrocycloocta-1,3,6-triene?
The InChIKey is ACWCUWDXTWUUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c11-9(12)7-3-1-2-4-8(6-5-7)10(13)14/h1-8H.
What are the key properties of 5,8-dinitrocycloocta-1,3,6-triene?
5,8-dinitrocycloocta-1,3,6-triene has a molecular weight of 196.16 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dinitrocycloocta-1,3,6-triene is sourced from PubChem (CID 71350122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).