5,6-dimethyl-1,3,5-trinitrocyclohexa-1,3-diene

C8H9N3O6 — CID 53422859

IUPAC5,6-dimethyl-1,3,5-trinitrocyclohexa-1,3-diene
SMILESCC1C([N+](=O)[O-])=CC([N+](=O)[O-])=CC1(C)[N+](=O)[O-]
InChIInChI=1S/C8H9N3O6/c1-5-7(10(14)15)3-6(9(12)13)4-8(5,2)11(16)17/h3-5H,1-2H3
InChIKeyXYYWTOMODHYSRH-UHFFFAOYSA-N
MW243.18 g/mol
LogP0.99
Rot. Bonds3

About 5,6-dimethyl-1,3,5-trinitrocyclohexa-1,3-diene

5,6-dimethyl-1,3,5-trinitrocyclohexa-1,3-diene (PubChem CID 53422859) has the molecular formula C8H9N3O6 and a molecular weight of 243.18 g/mol. Its IUPAC name is 5,6-dimethyl-1,3,5-trinitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name5,6-dimethyl-1,3,5-trinitrocyclohexa-1,3-diene
PubChem CID53422859
Molecular FormulaC8H9N3O6
Molecular Weight243.18 g/mol
Exact Mass243.05
IUPAC Name5,6-dimethyl-1,3,5-trinitrocyclohexa-1,3-diene
SMILESCC1C([N+](=O)[O-])=CC([N+](=O)[O-])=CC1(C)[N+](=O)[O-]
InChIInChI=1S/C8H9N3O6/c1-5-7(10(14)15)3-6(9(12)13)4-8(5,2)11(16)17/h3-5H,1-2H3
InChIKeyXYYWTOMODHYSRH-UHFFFAOYSA-N
XLogP0.99
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-1,3,5-trinitrocyclohexa-1,3-diene?
The IUPAC name of 5,6-dimethyl-1,3,5-trinitrocyclohexa-1,3-diene (CID 53422859) is 5,6-dimethyl-1,3,5-trinitrocyclohexa-1,3-diene.
What is the SMILES notation for 5,6-dimethyl-1,3,5-trinitrocyclohexa-1,3-diene?
The canonical SMILES for 5,6-dimethyl-1,3,5-trinitrocyclohexa-1,3-diene is CC1C([N+](=O)[O-])=CC([N+](=O)[O-])=CC1(C)[N+](=O)[O-].
What is the InChIKey of 5,6-dimethyl-1,3,5-trinitrocyclohexa-1,3-diene?
The InChIKey is XYYWTOMODHYSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O6/c1-5-7(10(14)15)3-6(9(12)13)4-8(5,2)11(16)17/h3-5H,1-2H3.
What are the key properties of 5,6-dimethyl-1,3,5-trinitrocyclohexa-1,3-diene?
5,6-dimethyl-1,3,5-trinitrocyclohexa-1,3-diene has a molecular weight of 243.18 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1,3,5-trinitrocyclohexa-1,3-diene is sourced from PubChem (CID 53422859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).