2,2,4,4,6,6-hexanitro-1,3,5-triazinane

C3H3N9O12 — CID 176507301

IUPAC2,2,4,4,6,6-hexanitro-1,3,5-triazinane
SMILESO=[N+]([O-])C1([N+](=O)[O-])NC([N+](=O)[O-])([N+](=O)[O-])NC([N+](=O)[O-])([N+](=O)[O-])N1
InChIInChI=1S/C3H3N9O12/c13-7(14)1(8(15)16)4-2(9(17)18,10(19)20)6-3(5-1,11(21)22)12(23)24/h4-6H
InChIKeyIKITXUNAUJNPJT-UHFFFAOYSA-N
MW357.11 g/mol
LogP-3.74
Rot. Bonds6

About 2,2,4,4,6,6-hexanitro-1,3,5-triazinane

2,2,4,4,6,6-hexanitro-1,3,5-triazinane (PubChem CID 176507301) has the molecular formula C3H3N9O12 and a molecular weight of 357.11 g/mol. Its IUPAC name is 2,2,4,4,6,6-hexanitro-1,3,5-triazinane.

Molecular Properties

Compound Name2,2,4,4,6,6-hexanitro-1,3,5-triazinane
PubChem CID176507301
Molecular FormulaC3H3N9O12
Molecular Weight357.11 g/mol
Exact Mass356.99
IUPAC Name2,2,4,4,6,6-hexanitro-1,3,5-triazinane
SMILESO=[N+]([O-])C1([N+](=O)[O-])NC([N+](=O)[O-])([N+](=O)[O-])NC([N+](=O)[O-])([N+](=O)[O-])N1
InChIInChI=1S/C3H3N9O12/c13-7(14)1(8(15)16)4-2(9(17)18,10(19)20)6-3(5-1,11(21)22)12(23)24/h4-6H
InChIKeyIKITXUNAUJNPJT-UHFFFAOYSA-N
XLogP-3.74
TPSA294.93 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.11
LogP ≤ 5-3.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

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hafnium;tetrakis(nitric acid)
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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,6,6-hexanitro-1,3,5-triazinane?
The IUPAC name of 2,2,4,4,6,6-hexanitro-1,3,5-triazinane (CID 176507301) is 2,2,4,4,6,6-hexanitro-1,3,5-triazinane.
What is the SMILES notation for 2,2,4,4,6,6-hexanitro-1,3,5-triazinane?
The canonical SMILES for 2,2,4,4,6,6-hexanitro-1,3,5-triazinane is O=[N+]([O-])C1([N+](=O)[O-])NC([N+](=O)[O-])([N+](=O)[O-])NC([N+](=O)[O-])([N+](=O)[O-])N1.
What is the InChIKey of 2,2,4,4,6,6-hexanitro-1,3,5-triazinane?
The InChIKey is IKITXUNAUJNPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N9O12/c13-7(14)1(8(15)16)4-2(9(17)18,10(19)20)6-3(5-1,11(21)22)12(23)24/h4-6H.
What are the key properties of 2,2,4,4,6,6-hexanitro-1,3,5-triazinane?
2,2,4,4,6,6-hexanitro-1,3,5-triazinane has a molecular weight of 357.11 g/mol, XLogP of -3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,6,6-hexanitro-1,3,5-triazinane is sourced from PubChem (CID 176507301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).