1-deuterio-2-(1,1-dideuterio-2-methyl-4-oxopent-1-en-3-yl)-4-methyl-1,2,4-triazolidine-3,5-dione

C9H13N3O3 — CID 177463103

IUPAC1-deuterio-2-(1,1-dideuterio-2-methyl-4-oxopent-1-en-3-yl)-4-methyl-1,2,4-triazolidine-3,5-dione
SMILES[2H]C([2H])=C(C)C(C(C)=O)n1c(=O)n(C)c(=O)n1[2H]
InChIInChI=1S/C9H13N3O3/c1-5(2)7(6(3)13)12-9(15)11(4)8(14)10-12/h7H,1H2,2-4H3,(H,10,14)/i1D2/hD
InChIKeyVZOBDJGOCFMEBD-RIAYTAFFSA-N
MW214.24 g/mol
LogP-0.42
Rot. Bonds3

About 1-deuterio-2-(1,1-dideuterio-2-methyl-4-oxopent-1-en-3-yl)-4-methyl-1,2,4-triazolidine-3,5-dione

1-deuterio-2-(1,1-dideuterio-2-methyl-4-oxopent-1-en-3-yl)-4-methyl-1,2,4-triazolidine-3,5-dione (PubChem CID 177463103) has the molecular formula C9H13N3O3 and a molecular weight of 214.24 g/mol. Its IUPAC name is 1-deuterio-2-(1,1-dideuterio-2-methyl-4-oxopent-1-en-3-yl)-4-methyl-1,2,4-triazolidine-3,5-dione.

Molecular Properties

Compound Name1-deuterio-2-(1,1-dideuterio-2-methyl-4-oxopent-1-en-3-yl)-4-methyl-1,2,4-triazolidine-3,5-dione
PubChem CID177463103
Molecular FormulaC9H13N3O3
Molecular Weight214.24 g/mol
Exact Mass214.11
IUPAC Name1-deuterio-2-(1,1-dideuterio-2-methyl-4-oxopent-1-en-3-yl)-4-methyl-1,2,4-triazolidine-3,5-dione
SMILES[2H]C([2H])=C(C)C(C(C)=O)n1c(=O)n(C)c(=O)n1[2H]
InChIInChI=1S/C9H13N3O3/c1-5(2)7(6(3)13)12-9(15)11(4)8(14)10-12/h7H,1H2,2-4H3,(H,10,14)/i1D2/hD
InChIKeyVZOBDJGOCFMEBD-RIAYTAFFSA-N
XLogP-0.42
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-deuterio-2-(1,1-dideuterio-2-methyl-4-oxopent-1-en-3-yl)-4-methyl-1,2,4-triazolidine-3,5-dione?
The IUPAC name of 1-deuterio-2-(1,1-dideuterio-2-methyl-4-oxopent-1-en-3-yl)-4-methyl-1,2,4-triazolidine-3,5-dione (CID 177463103) is 1-deuterio-2-(1,1-dideuterio-2-methyl-4-oxopent-1-en-3-yl)-4-methyl-1,2,4-triazolidine-3,5-dione.
What is the SMILES notation for 1-deuterio-2-(1,1-dideuterio-2-methyl-4-oxopent-1-en-3-yl)-4-methyl-1,2,4-triazolidine-3,5-dione?
The canonical SMILES for 1-deuterio-2-(1,1-dideuterio-2-methyl-4-oxopent-1-en-3-yl)-4-methyl-1,2,4-triazolidine-3,5-dione is [2H]C([2H])=C(C)C(C(C)=O)n1c(=O)n(C)c(=O)n1[2H].
What is the InChIKey of 1-deuterio-2-(1,1-dideuterio-2-methyl-4-oxopent-1-en-3-yl)-4-methyl-1,2,4-triazolidine-3,5-dione?
The InChIKey is VZOBDJGOCFMEBD-RIAYTAFFSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-5(2)7(6(3)13)12-9(15)11(4)8(14)10-12/h7H,1H2,2-4H3,(H,10,14)/i1D2/hD.
What are the key properties of 1-deuterio-2-(1,1-dideuterio-2-methyl-4-oxopent-1-en-3-yl)-4-methyl-1,2,4-triazolidine-3,5-dione?
1-deuterio-2-(1,1-dideuterio-2-methyl-4-oxopent-1-en-3-yl)-4-methyl-1,2,4-triazolidine-3,5-dione has a molecular weight of 214.24 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-2-(1,1-dideuterio-2-methyl-4-oxopent-1-en-3-yl)-4-methyl-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 177463103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).