1,3-dimethyl-5-[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione

C9H13N3O4 — CID 58581449

IUPAC1,3-dimethyl-5-[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(C)c(=O)n(CCC2CO2)c1=O
InChIInChI=1S/C9H13N3O4/c1-10-7(13)11(2)9(15)12(8(10)14)4-3-6-5-16-6/h6H,3-5H2,1-2H3
InChIKeySFHWYCZNVXGDEC-UHFFFAOYSA-N
MW227.22 g/mol
LogP-1.97
Rot. Bonds3

About 1,3-dimethyl-5-[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione

1,3-dimethyl-5-[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 58581449) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID58581449
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name1,3-dimethyl-5-[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(C)c(=O)n(CCC2CO2)c1=O
InChIInChI=1S/C9H13N3O4/c1-10-7(13)11(2)9(15)12(8(10)14)4-3-6-5-16-6/h6H,3-5H2,1-2H3
InChIKeySFHWYCZNVXGDEC-UHFFFAOYSA-N
XLogP-1.97
TPSA78.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.97
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-[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione (CID 58581449) is 1,3-dimethyl-5-[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione is Cn1c(=O)n(C)c(=O)n(CCC2CO2)c1=O.
What is the InChIKey of 1,3-dimethyl-5-[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is SFHWYCZNVXGDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-10-7(13)11(2)9(15)12(8(10)14)4-3-6-5-16-6/h6H,3-5H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?
1,3-dimethyl-5-[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 227.22 g/mol, XLogP of -1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-(oxiran-2-yl)ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 58581449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).