1,3,5-trinitrocyclohexane

C6H9N3O6 — CID 4228348

IUPAC1,3,5-trinitrocyclohexane
SMILESO=[N+]([O-])C1CC([N+](=O)[O-])CC([N+](=O)[O-])C1
InChIInChI=1S/C6H9N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h4-6H,1-3H2
InChIKeyJTFVIQOKVXTRSX-UHFFFAOYSA-N
MW219.15 g/mol
LogP0.11
Rot. Bonds3

About 1,3,5-trinitrocyclohexane

1,3,5-trinitrocyclohexane (PubChem CID 4228348) has the molecular formula C6H9N3O6 and a molecular weight of 219.15 g/mol. Its IUPAC name is 1,3,5-trinitrocyclohexane.

Molecular Properties

Compound Name1,3,5-trinitrocyclohexane
PubChem CID4228348
Molecular FormulaC6H9N3O6
Molecular Weight219.15 g/mol
Exact Mass219.05
IUPAC Name1,3,5-trinitrocyclohexane
SMILESO=[N+]([O-])C1CC([N+](=O)[O-])CC([N+](=O)[O-])C1
InChIInChI=1S/C6H9N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h4-6H,1-3H2
InChIKeyJTFVIQOKVXTRSX-UHFFFAOYSA-N
XLogP0.11
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.15
LogP ≤ 50.11
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 1,3,5-trinitrocyclohexane?
The IUPAC name of 1,3,5-trinitrocyclohexane (CID 4228348) is 1,3,5-trinitrocyclohexane.
What is the SMILES notation for 1,3,5-trinitrocyclohexane?
The canonical SMILES for 1,3,5-trinitrocyclohexane is O=[N+]([O-])C1CC([N+](=O)[O-])CC([N+](=O)[O-])C1.
What is the InChIKey of 1,3,5-trinitrocyclohexane?
The InChIKey is JTFVIQOKVXTRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h4-6H,1-3H2.
What are the key properties of 1,3,5-trinitrocyclohexane?
1,3,5-trinitrocyclohexane has a molecular weight of 219.15 g/mol, XLogP of 0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trinitrocyclohexane is sourced from PubChem (CID 4228348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).