Butabarbital

C₁₀H₁₆N₂O₃ — CID 2479

About Butabarbital

Butabarbital (PubChem CID 2479) has the molecular formula C₁₀H₁₆N₂O₃ and a molecular weight of 212.25 g/mol. Its IUPAC name is 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: Butabarbital
• PubChem CID: 2479
• Molecular Formula: C₁₀H₁₆N₂O₃
• Molecular Weight: 212.25 g/mol
• Exact Mass: 212.12
• IUPAC Name: 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione
• SMILES: CCC(C)C1(CC)C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
• InChIKey: ZRIHAIZYIMGOAB-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	212.25
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Butabarbital?

The IUPAC name of Butabarbital (CID 2479) is 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for Butabarbital?

The canonical SMILES for Butabarbital is CCC(C)C1(CC)C(=O)NC(=O)NC1=O.

What is the InChIKey of Butabarbital?

The InChIKey is ZRIHAIZYIMGOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-4-6(3)10(5-2)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15).

What are the key properties of Butabarbital?

Butabarbital has a molecular weight of 212.25 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Butabarbital is sourced from PubChem (CID 2479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2479 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 439 — approved-drug record (CC BY-SA 4.0)

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