2,4,6-tris(nitromethyl)-1,3,5-triazine

C6H6N6O6 — CID 100931689

IUPAC2,4,6-tris(nitromethyl)-1,3,5-triazine
SMILESO=[N+]([O-])Cc1nc(C[N+](=O)[O-])nc(C[N+](=O)[O-])n1
InChIInChI=1S/C6H6N6O6/c13-10(14)1-4-7-5(2-11(15)16)9-6(8-4)3-12(17)18/h1-3H2
InChIKeyKXDKPAOJWFFFLQ-UHFFFAOYSA-N
MW258.15 g/mol
LogP-0.80
Rot. Bonds6

About 2,4,6-tris(nitromethyl)-1,3,5-triazine

2,4,6-tris(nitromethyl)-1,3,5-triazine (PubChem CID 100931689) has the molecular formula C6H6N6O6 and a molecular weight of 258.15 g/mol. Its IUPAC name is 2,4,6-tris(nitromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(nitromethyl)-1,3,5-triazine
PubChem CID100931689
Molecular FormulaC6H6N6O6
Molecular Weight258.15 g/mol
Exact Mass258.03
IUPAC Name2,4,6-tris(nitromethyl)-1,3,5-triazine
SMILESO=[N+]([O-])Cc1nc(C[N+](=O)[O-])nc(C[N+](=O)[O-])n1
InChIInChI=1S/C6H6N6O6/c13-10(14)1-4-7-5(2-11(15)16)9-6(8-4)3-12(17)18/h1-3H2
InChIKeyKXDKPAOJWFFFLQ-UHFFFAOYSA-N
XLogP-0.80
TPSA168.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 2,4,6-tris(nitromethyl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(nitromethyl)-1,3,5-triazine (CID 100931689) is 2,4,6-tris(nitromethyl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(nitromethyl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(nitromethyl)-1,3,5-triazine is O=[N+]([O-])Cc1nc(C[N+](=O)[O-])nc(C[N+](=O)[O-])n1.
What is the InChIKey of 2,4,6-tris(nitromethyl)-1,3,5-triazine?
The InChIKey is KXDKPAOJWFFFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N6O6/c13-10(14)1-4-7-5(2-11(15)16)9-6(8-4)3-12(17)18/h1-3H2.
What are the key properties of 2,4,6-tris(nitromethyl)-1,3,5-triazine?
2,4,6-tris(nitromethyl)-1,3,5-triazine has a molecular weight of 258.15 g/mol, XLogP of -0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(nitromethyl)-1,3,5-triazine is sourced from PubChem (CID 100931689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).