1,3,5-triethynyl-6-hydroxy-1,3,5-triazinane-2,4-dione

C9H5N3O3 — CID 139513476

IUPAC1,3,5-triethynyl-6-hydroxy-1,3,5-triazinane-2,4-dione
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/h1-3,7,13H
InChIKeyUJZBQBJCEYAPKP-UHFFFAOYSA-N
MW203.16 g/mol
LogP-0.81
Rot. Bonds

About 1,3,5-triethynyl-6-hydroxy-1,3,5-triazinane-2,4-dione

1,3,5-triethynyl-6-hydroxy-1,3,5-triazinane-2,4-dione (PubChem CID 139513476) has the molecular formula C9H5N3O3 and a molecular weight of 203.16 g/mol. Its IUPAC name is 1,3,5-triethynyl-6-hydroxy-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1,3,5-triethynyl-6-hydroxy-1,3,5-triazinane-2,4-dione
PubChem CID139513476
Molecular FormulaC9H5N3O3
Molecular Weight203.16 g/mol
Exact Mass203.03
IUPAC Name1,3,5-triethynyl-6-hydroxy-1,3,5-triazinane-2,4-dione
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/h1-3,7,13H
InChIKeyUJZBQBJCEYAPKP-UHFFFAOYSA-N
XLogP-0.81
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.16
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1,3,5-triethynyl-6-hydroxy-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1,3,5-triethynyl-6-hydroxy-1,3,5-triazinane-2,4-dione (CID 139513476) is 1,3,5-triethynyl-6-hydroxy-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1,3,5-triethynyl-6-hydroxy-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1,3,5-triethynyl-6-hydroxy-1,3,5-triazinane-2,4-dione is C#CN1C(=O)N(C#C)C(O)N(C#C)C1=O.
What is the InChIKey of 1,3,5-triethynyl-6-hydroxy-1,3,5-triazinane-2,4-dione?
The InChIKey is UJZBQBJCEYAPKP-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/h1-3,7,13H.
What are the key properties of 1,3,5-triethynyl-6-hydroxy-1,3,5-triazinane-2,4-dione?
1,3,5-triethynyl-6-hydroxy-1,3,5-triazinane-2,4-dione has a molecular weight of 203.16 g/mol, XLogP of -0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triethynyl-6-hydroxy-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 139513476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).