1-ethyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione

C11H11N3O3 — CID 146226396

IUPAC1-ethyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione
SMILESC#CCn1c(=O)n(CC)c(=O)n(CC#C)c1=O
InChIInChI=1S/C11H11N3O3/c1-4-7-13-9(15)12(6-3)10(16)14(8-5-2)11(13)17/h1-2H,6-8H2,3H3
InChIKeyUMHKCDWGSFHTGA-UHFFFAOYSA-N
MW233.23 g/mol
LogP-1.54
Rot. Bonds3

About 1-ethyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione

1-ethyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 146226396) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 1-ethyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-ethyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID146226396
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name1-ethyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione
SMILESC#CCn1c(=O)n(CC)c(=O)n(CC#C)c1=O
InChIInChI=1S/C11H11N3O3/c1-4-7-13-9(15)12(6-3)10(16)14(8-5-2)11(13)17/h1-2H,6-8H2,3H3
InChIKeyUMHKCDWGSFHTGA-UHFFFAOYSA-N
XLogP-1.54
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 5-1.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-ethyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione (CID 146226396) is 1-ethyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-ethyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-ethyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione is C#CCn1c(=O)n(CC)c(=O)n(CC#C)c1=O.
What is the InChIKey of 1-ethyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is UMHKCDWGSFHTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-4-7-13-9(15)12(6-3)10(16)14(8-5-2)11(13)17/h1-2H,6-8H2,3H3.
What are the key properties of 1-ethyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione?
1-ethyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 233.23 g/mol, XLogP of -1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,5-bis(prop-2-ynyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 146226396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).