2-propan-2-yloxy-4-(2,2,2-trinitroethoxy)-6-(trinitromethyl)-1,3,5-triazine

C9H9N9O14 — CID 155819125

IUPAC2-propan-2-yloxy-4-(2,2,2-trinitroethoxy)-6-(trinitromethyl)-1,3,5-triazine
SMILESCC(C)Oc1nc(OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C9H9N9O14/c1-4(2)32-7-11-5(9(16(25)26,17(27)28)18(29)30)10-6(12-7)31-3-8(13(19)20,14(21)22)15(23)24/h4H,3H2,1-2H3
InChIKeyPJUGUSKTKFDMDY-UHFFFAOYSA-N
MW467.22 g/mol
LogP-1.54
Rot. Bonds12

About 2-propan-2-yloxy-4-(2,2,2-trinitroethoxy)-6-(trinitromethyl)-1,3,5-triazine

2-propan-2-yloxy-4-(2,2,2-trinitroethoxy)-6-(trinitromethyl)-1,3,5-triazine (PubChem CID 155819125) has the molecular formula C9H9N9O14 and a molecular weight of 467.22 g/mol. Its IUPAC name is 2-propan-2-yloxy-4-(2,2,2-trinitroethoxy)-6-(trinitromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-propan-2-yloxy-4-(2,2,2-trinitroethoxy)-6-(trinitromethyl)-1,3,5-triazine
PubChem CID155819125
Molecular FormulaC9H9N9O14
Molecular Weight467.22 g/mol
Exact Mass467.03
IUPAC Name2-propan-2-yloxy-4-(2,2,2-trinitroethoxy)-6-(trinitromethyl)-1,3,5-triazine
SMILESCC(C)Oc1nc(OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C9H9N9O14/c1-4(2)32-7-11-5(9(16(25)26,17(27)28)18(29)30)10-6(12-7)31-3-8(13(19)20,14(21)22)15(23)24/h4H,3H2,1-2H3
InChIKeyPJUGUSKTKFDMDY-UHFFFAOYSA-N
XLogP-1.54
TPSA315.97 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.22
LogP ≤ 5-1.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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

2,4-Di-i-propoxy-6-dinitromethyl-1,3,5-triazine
CID 129772180
2,4-Di-i-propoxy-6-trinitromethyl-1,3,5-triazine
CID 129772217
Potassium 2-(dinitromethyl)-4,6-dipropoxy-1,3,5-triazine
CID 135078502
Potassium 2-(dinitromethyl)-4,6-di(propan-2-yloxy)-1,3,5-triazine
CID 135078506
Potassium 2,4-dibutoxy-6-(dinitromethyl)-1,3,5-triazine
CID 135078508
2-Isopropoxy-4,6-bis(trinitromethyl)-1,3,5-triazine
CID 155819105

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxy-4-(2,2,2-trinitroethoxy)-6-(trinitromethyl)-1,3,5-triazine?
The IUPAC name of 2-propan-2-yloxy-4-(2,2,2-trinitroethoxy)-6-(trinitromethyl)-1,3,5-triazine (CID 155819125) is 2-propan-2-yloxy-4-(2,2,2-trinitroethoxy)-6-(trinitromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-propan-2-yloxy-4-(2,2,2-trinitroethoxy)-6-(trinitromethyl)-1,3,5-triazine?
The canonical SMILES for 2-propan-2-yloxy-4-(2,2,2-trinitroethoxy)-6-(trinitromethyl)-1,3,5-triazine is CC(C)Oc1nc(OCC([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-propan-2-yloxy-4-(2,2,2-trinitroethoxy)-6-(trinitromethyl)-1,3,5-triazine?
The InChIKey is PJUGUSKTKFDMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N9O14/c1-4(2)32-7-11-5(9(16(25)26,17(27)28)18(29)30)10-6(12-7)31-3-8(13(19)20,14(21)22)15(23)24/h4H,3H2,1-2H3.
What are the key properties of 2-propan-2-yloxy-4-(2,2,2-trinitroethoxy)-6-(trinitromethyl)-1,3,5-triazine?
2-propan-2-yloxy-4-(2,2,2-trinitroethoxy)-6-(trinitromethyl)-1,3,5-triazine has a molecular weight of 467.22 g/mol, XLogP of -1.54, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-4-(2,2,2-trinitroethoxy)-6-(trinitromethyl)-1,3,5-triazine is sourced from PubChem (CID 155819125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).