2,4-dimethoxy-6-(trinitromethyl)-1,3,5-triazine

C6H6N6O8 — CID 15184522

IUPAC2,4-dimethoxy-6-(trinitromethyl)-1,3,5-triazine
SMILESCOc1nc(OC)nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C6H6N6O8/c1-19-4-7-3(8-5(9-4)20-2)6(10(13)14,11(15)16)12(17)18/h1-2H3
InChIKeyBFCOECGGFLVSLP-UHFFFAOYSA-N
MW290.15 g/mol
LogP-1.17
Rot. Bonds6

About 2,4-dimethoxy-6-(trinitromethyl)-1,3,5-triazine

2,4-dimethoxy-6-(trinitromethyl)-1,3,5-triazine (PubChem CID 15184522) has the molecular formula C6H6N6O8 and a molecular weight of 290.15 g/mol. Its IUPAC name is 2,4-dimethoxy-6-(trinitromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-dimethoxy-6-(trinitromethyl)-1,3,5-triazine
PubChem CID15184522
Molecular FormulaC6H6N6O8
Molecular Weight290.15 g/mol
Exact Mass290.02
IUPAC Name2,4-dimethoxy-6-(trinitromethyl)-1,3,5-triazine
SMILESCOc1nc(OC)nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C6H6N6O8/c1-19-4-7-3(8-5(9-4)20-2)6(10(13)14,11(15)16)12(17)18/h1-2H3
InChIKeyBFCOECGGFLVSLP-UHFFFAOYSA-N
XLogP-1.17
TPSA186.55 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.15
LogP ≤ 5-1.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-6-(trinitromethyl)-1,3,5-triazine?
The IUPAC name of 2,4-dimethoxy-6-(trinitromethyl)-1,3,5-triazine (CID 15184522) is 2,4-dimethoxy-6-(trinitromethyl)-1,3,5-triazine.
What is the SMILES notation for 2,4-dimethoxy-6-(trinitromethyl)-1,3,5-triazine?
The canonical SMILES for 2,4-dimethoxy-6-(trinitromethyl)-1,3,5-triazine is COc1nc(OC)nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1.
What is the InChIKey of 2,4-dimethoxy-6-(trinitromethyl)-1,3,5-triazine?
The InChIKey is BFCOECGGFLVSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N6O8/c1-19-4-7-3(8-5(9-4)20-2)6(10(13)14,11(15)16)12(17)18/h1-2H3.
What are the key properties of 2,4-dimethoxy-6-(trinitromethyl)-1,3,5-triazine?
2,4-dimethoxy-6-(trinitromethyl)-1,3,5-triazine has a molecular weight of 290.15 g/mol, XLogP of -1.17, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-6-(trinitromethyl)-1,3,5-triazine is sourced from PubChem (CID 15184522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).