Talbutal

C₁₁H₁₆N₂O₃ — CID 8275

About Talbutal

Talbutal (PubChem CID 8275) has the molecular formula C₁₁H₁₆N₂O₃ and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: Talbutal
• PubChem CID: 8275
• Molecular Formula: C₁₁H₁₆N₂O₃
• Molecular Weight: 224.26 g/mol
• Exact Mass: 224.12
• IUPAC Name: 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
• SMILES: C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
• InChIKey: BJVVMKUXKQHWJK-UHFFFAOYSA-N
• XLogP: 0.96
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	224.26
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Talbutal?

The IUPAC name of Talbutal (CID 8275) is 5-butan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for Talbutal?

The canonical SMILES for Talbutal is C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O.

What is the InChIKey of Talbutal?

The InChIKey is BJVVMKUXKQHWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16).

What are the key properties of Talbutal?

Talbutal has a molecular weight of 224.26 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Talbutal is sourced from PubChem (CID 8275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8275 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2556 — approved-drug record (CC BY-SA 4.0)

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