Butalbital

C₁₁H₁₆N₂O₃ — CID 2481

About Butalbital

Butalbital (PubChem CID 2481) has the molecular formula C₁₁H₁₆N₂O₃ and a molecular weight of 224.26 g/mol. Its IUPAC name is 5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: Butalbital
• PubChem CID: 2481
• Molecular Formula: C₁₁H₁₆N₂O₃
• Molecular Weight: 224.26 g/mol
• Exact Mass: 224.12
• IUPAC Name: 5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
• SMILES: C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
• InChIKey: UZVHFVZFNXBMQJ-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 Butalbital?

The IUPAC name of Butalbital (CID 2481) is 5-(2-methylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for Butalbital?

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

What is the InChIKey of Butalbital?

The InChIKey is UZVHFVZFNXBMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)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 Butalbital?

Butalbital 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 Butalbital is sourced from PubChem (CID 2481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2481 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 441 — approved-drug record (CC BY-SA 4.0)

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