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

C6H3N9O13 — CID 15184523

IUPAC2-methoxy-4,6-bis(trinitromethyl)-1,3,5-triazine
SMILESCOc1nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C6H3N9O13/c1-28-4-8-2(5(10(16)17,11(18)19)12(20)21)7-3(9-4)6(13(22)23,14(24)25)15(26)27/h1H3
InChIKeyBWTPTLCAJUEIHE-UHFFFAOYSA-N
MW409.14 g/mol
LogP-2.24
Rot. Bonds9

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

2-methoxy-4,6-bis(trinitromethyl)-1,3,5-triazine (PubChem CID 15184523) has the molecular formula C6H3N9O13 and a molecular weight of 409.14 g/mol. Its IUPAC name is 2-methoxy-4,6-bis(trinitromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-methoxy-4,6-bis(trinitromethyl)-1,3,5-triazine
PubChem CID15184523
Molecular FormulaC6H3N9O13
Molecular Weight409.14 g/mol
Exact Mass408.99
IUPAC Name2-methoxy-4,6-bis(trinitromethyl)-1,3,5-triazine
SMILESCOc1nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C6H3N9O13/c1-28-4-8-2(5(10(16)17,11(18)19)12(20)21)7-3(9-4)6(13(22)23,14(24)25)15(26)27/h1H3
InChIKeyBWTPTLCAJUEIHE-UHFFFAOYSA-N
XLogP-2.24
TPSA306.74 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.14
LogP ≤ 5-2.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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-methoxy-4,6-bis(trinitromethyl)-1,3,5-triazine?
The IUPAC name of 2-methoxy-4,6-bis(trinitromethyl)-1,3,5-triazine (CID 15184523) is 2-methoxy-4,6-bis(trinitromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-methoxy-4,6-bis(trinitromethyl)-1,3,5-triazine?
The canonical SMILES for 2-methoxy-4,6-bis(trinitromethyl)-1,3,5-triazine is COc1nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1.
What is the InChIKey of 2-methoxy-4,6-bis(trinitromethyl)-1,3,5-triazine?
The InChIKey is BWTPTLCAJUEIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N9O13/c1-28-4-8-2(5(10(16)17,11(18)19)12(20)21)7-3(9-4)6(13(22)23,14(24)25)15(26)27/h1H3.
What are the key properties of 2-methoxy-4,6-bis(trinitromethyl)-1,3,5-triazine?
2-methoxy-4,6-bis(trinitromethyl)-1,3,5-triazine has a molecular weight of 409.14 g/mol, XLogP of -2.24, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4,6-bis(trinitromethyl)-1,3,5-triazine is sourced from PubChem (CID 15184523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).