1,2,3-trinitrotriazinane

C3H6N6O6 — CID 23616558

IUPAC1,2,3-trinitrotriazinane
SMILESO=[N+]([O-])N1CCCN([N+](=O)[O-])N1[N+](=O)[O-]
InChIInChI=1S/C3H6N6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H2
InChIKeyWYQWUSFGZRLLBP-UHFFFAOYSA-N
MW222.12 g/mol
LogP-1.30
Rot. Bonds3

About 1,2,3-trinitrotriazinane

1,2,3-trinitrotriazinane (PubChem CID 23616558) has the molecular formula C3H6N6O6 and a molecular weight of 222.12 g/mol. Its IUPAC name is 1,2,3-trinitrotriazinane.

Molecular Properties

Compound Name1,2,3-trinitrotriazinane
PubChem CID23616558
Molecular FormulaC3H6N6O6
Molecular Weight222.12 g/mol
Exact Mass222.03
IUPAC Name1,2,3-trinitrotriazinane
SMILESO=[N+]([O-])N1CCCN([N+](=O)[O-])N1[N+](=O)[O-]
InChIInChI=1S/C3H6N6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H2
InChIKeyWYQWUSFGZRLLBP-UHFFFAOYSA-N
XLogP-1.30
TPSA139.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.12
LogP ≤ 5-1.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trinitrotriazinane?
The IUPAC name of 1,2,3-trinitrotriazinane (CID 23616558) is 1,2,3-trinitrotriazinane.
What is the SMILES notation for 1,2,3-trinitrotriazinane?
The canonical SMILES for 1,2,3-trinitrotriazinane is O=[N+]([O-])N1CCCN([N+](=O)[O-])N1[N+](=O)[O-].
What is the InChIKey of 1,2,3-trinitrotriazinane?
The InChIKey is WYQWUSFGZRLLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H2.
What are the key properties of 1,2,3-trinitrotriazinane?
1,2,3-trinitrotriazinane has a molecular weight of 222.12 g/mol, XLogP of -1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trinitrotriazinane is sourced from PubChem (CID 23616558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).