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

C8H11N3O4 — CID 22975919

IUPAC1,3-dimethyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(C)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C8H11N3O4/c1-9-6(12)10(2)8(14)11(7(9)13)3-5-4-15-5/h5H,3-4H2,1-2H3
InChIKeyOYXBGPSTAJSZSH-UHFFFAOYSA-N
MW213.19 g/mol
LogP-2.36
Rot. Bonds2

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

1,3-dimethyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 22975919) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 1,3-dimethyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID22975919
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name1,3-dimethyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(C)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C8H11N3O4/c1-9-6(12)10(2)8(14)11(7(9)13)3-5-4-15-5/h5H,3-4H2,1-2H3
InChIKeyOYXBGPSTAJSZSH-UHFFFAOYSA-N
XLogP-2.36
TPSA78.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-2.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1,3-dimethyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 22975919) is 1,3-dimethyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is Cn1c(=O)n(C)c(=O)n(CC2CO2)c1=O.
What is the InChIKey of 1,3-dimethyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is OYXBGPSTAJSZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-9-6(12)10(2)8(14)11(7(9)13)3-5-4-15-5/h5H,3-4H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
1,3-dimethyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 213.19 g/mol, XLogP of -2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 22975919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).