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

C8H7N9O13 — CID 155819105

IUPAC2-propan-2-yloxy-4,6-bis(trinitromethyl)-1,3,5-triazine
SMILESCC(C)Oc1nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C8H7N9O13/c1-3(2)30-6-10-4(7(12(18)19,13(20)21)14(22)23)9-5(11-6)8(15(24)25,16(26)27)17(28)29/h3H,1-2H3
InChIKeyLWBFXVMFEFCVBU-UHFFFAOYSA-N
MW437.19 g/mol
LogP-1.46
Rot. Bonds10

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

2-propan-2-yloxy-4,6-bis(trinitromethyl)-1,3,5-triazine (PubChem CID 155819105) has the molecular formula C8H7N9O13 and a molecular weight of 437.19 g/mol. Its IUPAC name is 2-propan-2-yloxy-4,6-bis(trinitromethyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-propan-2-yloxy-4,6-bis(trinitromethyl)-1,3,5-triazine
PubChem CID155819105
Molecular FormulaC8H7N9O13
Molecular Weight437.19 g/mol
Exact Mass437.02
IUPAC Name2-propan-2-yloxy-4,6-bis(trinitromethyl)-1,3,5-triazine
SMILESCC(C)Oc1nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C8H7N9O13/c1-3(2)30-6-10-4(7(12(18)19,13(20)21)14(22)23)9-5(11-6)8(15(24)25,16(26)27)17(28)29/h3H,1-2H3
InChIKeyLWBFXVMFEFCVBU-UHFFFAOYSA-N
XLogP-1.46
TPSA306.74 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.19
LogP ≤ 5-1.46
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-propan-2-yloxy-4,6-bis(trinitromethyl)-1,3,5-triazine?
The IUPAC name of 2-propan-2-yloxy-4,6-bis(trinitromethyl)-1,3,5-triazine (CID 155819105) is 2-propan-2-yloxy-4,6-bis(trinitromethyl)-1,3,5-triazine.
What is the SMILES notation for 2-propan-2-yloxy-4,6-bis(trinitromethyl)-1,3,5-triazine?
The canonical SMILES for 2-propan-2-yloxy-4,6-bis(trinitromethyl)-1,3,5-triazine is CC(C)Oc1nc(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-propan-2-yloxy-4,6-bis(trinitromethyl)-1,3,5-triazine?
The InChIKey is LWBFXVMFEFCVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N9O13/c1-3(2)30-6-10-4(7(12(18)19,13(20)21)14(22)23)9-5(11-6)8(15(24)25,16(26)27)17(28)29/h3H,1-2H3.
What are the key properties of 2-propan-2-yloxy-4,6-bis(trinitromethyl)-1,3,5-triazine?
2-propan-2-yloxy-4,6-bis(trinitromethyl)-1,3,5-triazine has a molecular weight of 437.19 g/mol, XLogP of -1.46, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxy-4,6-bis(trinitromethyl)-1,3,5-triazine is sourced from PubChem (CID 155819105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).