1,3-diethynyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione

C10H5N3O3 — CID 118581067

IUPAC1,3-diethynyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione
SMILESC#CCn1c(=O)n(C#C)c(=O)n(C#C)c1=O
InChIInChI=1S/C10H5N3O3/c1-4-7-13-9(15)11(5-2)8(14)12(6-3)10(13)16/h1-3H,7H2
InChIKeySXAPIGVLFBDJEE-UHFFFAOYSA-N
MW215.17 g/mol
LogP-2.32
Rot. Bonds1

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

1,3-diethynyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 118581067) has the molecular formula C10H5N3O3 and a molecular weight of 215.17 g/mol. Its IUPAC name is 1,3-diethynyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-diethynyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione
PubChem CID118581067
Molecular FormulaC10H5N3O3
Molecular Weight215.17 g/mol
Exact Mass215.03
IUPAC Name1,3-diethynyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione
SMILESC#CCn1c(=O)n(C#C)c(=O)n(C#C)c1=O
InChIInChI=1S/C10H5N3O3/c1-4-7-13-9(15)11(5-2)8(14)12(6-3)10(13)16/h1-3H,7H2
InChIKeySXAPIGVLFBDJEE-UHFFFAOYSA-N
XLogP-2.32
TPSA66.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 5-2.32
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 1,3-diethynyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-diethynyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione (CID 118581067) is 1,3-diethynyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-diethynyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-diethynyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione is C#CCn1c(=O)n(C#C)c(=O)n(C#C)c1=O.
What is the InChIKey of 1,3-diethynyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is SXAPIGVLFBDJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3O3/c1-4-7-13-9(15)11(5-2)8(14)12(6-3)10(13)16/h1-3H,7H2.
What are the key properties of 1,3-diethynyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione?
1,3-diethynyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 215.17 g/mol, XLogP of -2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethynyl-5-prop-2-ynyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 118581067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).