1,2,3-trinitrocyclohexa-1,3-diene

C6H5N3O6 — CID 54245417

IUPAC1,2,3-trinitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CCCC([N+](=O)[O-])=C1[N+](=O)[O-]
InChIInChI=1S/C6H5N3O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h2H,1,3H2
InChIKeyVSBYKLMYVAEVMZ-UHFFFAOYSA-N
MW215.12 g/mol
LogP0.71
Rot. Bonds3

About 1,2,3-trinitrocyclohexa-1,3-diene

1,2,3-trinitrocyclohexa-1,3-diene (PubChem CID 54245417) has the molecular formula C6H5N3O6 and a molecular weight of 215.12 g/mol. Its IUPAC name is 1,2,3-trinitrocyclohexa-1,3-diene.

Molecular Properties

Compound Name1,2,3-trinitrocyclohexa-1,3-diene
PubChem CID54245417
Molecular FormulaC6H5N3O6
Molecular Weight215.12 g/mol
Exact Mass215.02
IUPAC Name1,2,3-trinitrocyclohexa-1,3-diene
SMILESO=[N+]([O-])C1=CCCC([N+](=O)[O-])=C1[N+](=O)[O-]
InChIInChI=1S/C6H5N3O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h2H,1,3H2
InChIKeyVSBYKLMYVAEVMZ-UHFFFAOYSA-N
XLogP0.71
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.12
LogP ≤ 50.71
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 1,2,3-trinitrocyclohexa-1,3-diene?
The IUPAC name of 1,2,3-trinitrocyclohexa-1,3-diene (CID 54245417) is 1,2,3-trinitrocyclohexa-1,3-diene.
What is the SMILES notation for 1,2,3-trinitrocyclohexa-1,3-diene?
The canonical SMILES for 1,2,3-trinitrocyclohexa-1,3-diene is O=[N+]([O-])C1=CCCC([N+](=O)[O-])=C1[N+](=O)[O-].
What is the InChIKey of 1,2,3-trinitrocyclohexa-1,3-diene?
The InChIKey is VSBYKLMYVAEVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h2H,1,3H2.
What are the key properties of 1,2,3-trinitrocyclohexa-1,3-diene?
1,2,3-trinitrocyclohexa-1,3-diene has a molecular weight of 215.12 g/mol, XLogP of 0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trinitrocyclohexa-1,3-diene is sourced from PubChem (CID 54245417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).