1-ethenyl-3,5-diethynyl-1,3,5-triazinane-2,4,6-trione

C9H5N3O3 — CID 67121716

IUPAC1-ethenyl-3,5-diethynyl-1,3,5-triazinane-2,4,6-trione
SMILESC#Cn1c(=O)n(C#C)c(=O)n(C=C)c1=O
InChIInChI=1S/C9H5N3O3/c1-4-10-7(13)11(5-2)9(15)12(6-3)8(10)14/h1-2,6H,3H2
InChIKeyDJBXPSSWRSZYAA-UHFFFAOYSA-N
MW203.16 g/mol
LogP-1.85
Rot. Bonds1

About 1-ethenyl-3,5-diethynyl-1,3,5-triazinane-2,4,6-trione

1-ethenyl-3,5-diethynyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 67121716) has the molecular formula C9H5N3O3 and a molecular weight of 203.16 g/mol. Its IUPAC name is 1-ethenyl-3,5-diethynyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-ethenyl-3,5-diethynyl-1,3,5-triazinane-2,4,6-trione
PubChem CID67121716
Molecular FormulaC9H5N3O3
Molecular Weight203.16 g/mol
Exact Mass203.03
IUPAC Name1-ethenyl-3,5-diethynyl-1,3,5-triazinane-2,4,6-trione
SMILESC#Cn1c(=O)n(C#C)c(=O)n(C=C)c1=O
InChIInChI=1S/C9H5N3O3/c1-4-10-7(13)11(5-2)9(15)12(6-3)8(10)14/h1-2,6H,3H2
InChIKeyDJBXPSSWRSZYAA-UHFFFAOYSA-N
XLogP-1.85
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.16
LogP ≤ 5-1.85
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-ethenyl-3,5-diethynyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-ethenyl-3,5-diethynyl-1,3,5-triazinane-2,4,6-trione (CID 67121716) is 1-ethenyl-3,5-diethynyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-ethenyl-3,5-diethynyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-ethenyl-3,5-diethynyl-1,3,5-triazinane-2,4,6-trione is C#Cn1c(=O)n(C#C)c(=O)n(C=C)c1=O.
What is the InChIKey of 1-ethenyl-3,5-diethynyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is DJBXPSSWRSZYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O3/c1-4-10-7(13)11(5-2)9(15)12(6-3)8(10)14/h1-2,6H,3H2.
What are the key properties of 1-ethenyl-3,5-diethynyl-1,3,5-triazinane-2,4,6-trione?
1-ethenyl-3,5-diethynyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 203.16 g/mol, XLogP of -1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3,5-diethynyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 67121716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).