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

C8H11N3O4 — CID 19347708

IUPAC1-ethyl-3-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCn1c(=O)[nH]c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C8H11N3O4/c1-2-10-6(12)9-7(13)11(8(10)14)3-5-4-15-5/h5H,2-4H2,1H3,(H,9,12,13)
InChIKeyZSQPNSCUFMZZMH-UHFFFAOYSA-N
MW213.19 g/mol
LogP-1.88
Rot. Bonds3

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

1-ethyl-3-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 19347708) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 1-ethyl-3-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-ethyl-3-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID19347708
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name1-ethyl-3-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCCn1c(=O)[nH]c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C8H11N3O4/c1-2-10-6(12)9-7(13)11(8(10)14)3-5-4-15-5/h5H,2-4H2,1H3,(H,9,12,13)
InChIKeyZSQPNSCUFMZZMH-UHFFFAOYSA-N
XLogP-1.88
TPSA89.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-1.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethyl-3-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-ethyl-3-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 19347708) is 1-ethyl-3-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-ethyl-3-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-ethyl-3-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is CCn1c(=O)[nH]c(=O)n(CC2CO2)c1=O.
What is the InChIKey of 1-ethyl-3-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is ZSQPNSCUFMZZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-2-10-6(12)9-7(13)11(8(10)14)3-5-4-15-5/h5H,2-4H2,1H3,(H,9,12,13).
What are the key properties of 1-ethyl-3-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
1-ethyl-3-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 213.19 g/mol, XLogP of -1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 19347708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).