1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

C13H19N3O5 — CID 23083504

IUPAC1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C13H19N3O5/c1-2-3-4-14-11(17)15(5-9-7-20-9)13(19)16(12(14)18)6-10-8-21-10/h9-10H,2-8H2,1H3
InChIKeyAAOQHRCPGWIULD-UHFFFAOYSA-N
MW297.31 g/mol
LogP-1.23
Rot. Bonds7

About 1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 23083504) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID23083504
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCCCn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C13H19N3O5/c1-2-3-4-14-11(17)15(5-9-7-20-9)13(19)16(12(14)18)6-10-8-21-10/h9-10H,2-8H2,1H3
InChIKeyAAOQHRCPGWIULD-UHFFFAOYSA-N
XLogP-1.23
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-1.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 23083504) is 1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is CCCCn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O.
What is the InChIKey of 1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is AAOQHRCPGWIULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-2-3-4-14-11(17)15(5-9-7-20-9)13(19)16(12(14)18)6-10-8-21-10/h9-10H,2-8H2,1H3.
What are the key properties of 1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 297.31 g/mol, XLogP of -1.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,5-bis(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 23083504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).