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

C12H16N8O7 — CID 24859323

IUPAC4-[4-pyrrolidin-1-yl-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine
SMILESO=[N+]([O-])C(c1nc(N2CCCC2)nc(N2CCOCC2)n1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C12H16N8O7/c21-18(22)12(19(23)24,20(25)26)9-13-10(16-3-1-2-4-16)15-11(14-9)17-5-7-27-8-6-17/h1-8H2
InChIKeyHODLKXMMIDMCPZ-UHFFFAOYSA-N
MW384.31 g/mol
LogP-0.75
Rot. Bonds6

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

4-[4-pyrrolidin-1-yl-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine (PubChem CID 24859323) has the molecular formula C12H16N8O7 and a molecular weight of 384.31 g/mol. Its IUPAC name is 4-[4-pyrrolidin-1-yl-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-pyrrolidin-1-yl-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine
PubChem CID24859323
Molecular FormulaC12H16N8O7
Molecular Weight384.31 g/mol
Exact Mass384.11
IUPAC Name4-[4-pyrrolidin-1-yl-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine
SMILESO=[N+]([O-])C(c1nc(N2CCCC2)nc(N2CCOCC2)n1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C12H16N8O7/c21-18(22)12(19(23)24,20(25)26)9-13-10(16-3-1-2-4-16)15-11(14-9)17-5-7-27-8-6-17/h1-8H2
InChIKeyHODLKXMMIDMCPZ-UHFFFAOYSA-N
XLogP-0.75
TPSA183.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.31
LogP ≤ 5-0.75
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-pyrrolidin-1-yl-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine?
The IUPAC name of 4-[4-pyrrolidin-1-yl-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine (CID 24859323) is 4-[4-pyrrolidin-1-yl-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine.
What is the SMILES notation for 4-[4-pyrrolidin-1-yl-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine?
The canonical SMILES for 4-[4-pyrrolidin-1-yl-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine is O=[N+]([O-])C(c1nc(N2CCCC2)nc(N2CCOCC2)n1)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 4-[4-pyrrolidin-1-yl-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine?
The InChIKey is HODLKXMMIDMCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N8O7/c21-18(22)12(19(23)24,20(25)26)9-13-10(16-3-1-2-4-16)15-11(14-9)17-5-7-27-8-6-17/h1-8H2.
What are the key properties of 4-[4-pyrrolidin-1-yl-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine?
4-[4-pyrrolidin-1-yl-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine has a molecular weight of 384.31 g/mol, XLogP of -0.75, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-pyrrolidin-1-yl-6-(trinitromethyl)-1,3,5-triazin-2-yl]morpholine is sourced from PubChem (CID 24859323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).