4-[4-methoxy-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine

C9H11N7O8 — CID 135078512

IUPAC4-[4-methoxy-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine
SMILESCOc1nc(N2CCOCC2)nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C9H11N7O8/c1-23-8-11-6(9(14(17)18,15(19)20)16(21)22)10-7(12-8)13-2-4-24-5-3-13/h2-5H2,1H3
InChIKeyJVQYHCZMSUVGGR-UHFFFAOYSA-N
MW345.23 g/mol
LogP-1.34
Rot. Bonds6

About 4-[4-methoxy-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine

4-[4-methoxy-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine (PubChem CID 135078512) has the molecular formula C9H11N7O8 and a molecular weight of 345.23 g/mol. Its IUPAC name is 4-[4-methoxy-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-methoxy-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine
PubChem CID135078512
Molecular FormulaC9H11N7O8
Molecular Weight345.23 g/mol
Exact Mass345.07
IUPAC Name4-[4-methoxy-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine
SMILESCOc1nc(N2CCOCC2)nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C9H11N7O8/c1-23-8-11-6(9(14(17)18,15(19)20)16(21)22)10-7(12-8)13-2-4-24-5-3-13/h2-5H2,1H3
InChIKeyJVQYHCZMSUVGGR-UHFFFAOYSA-N
XLogP-1.34
TPSA189.79 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.23
LogP ≤ 5-1.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 4-[4-methoxy-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine?
The IUPAC name of 4-[4-methoxy-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine (CID 135078512) is 4-[4-methoxy-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine.
What is the SMILES notation for 4-[4-methoxy-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine?
The canonical SMILES for 4-[4-methoxy-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine is COc1nc(N2CCOCC2)nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1.
What is the InChIKey of 4-[4-methoxy-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine?
The InChIKey is JVQYHCZMSUVGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N7O8/c1-23-8-11-6(9(14(17)18,15(19)20)16(21)22)10-7(12-8)13-2-4-24-5-3-13/h2-5H2,1H3.
What are the key properties of 4-[4-methoxy-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine?
4-[4-methoxy-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine has a molecular weight of 345.23 g/mol, XLogP of -1.34, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine is sourced from PubChem (CID 135078512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).