Butobarbital

C₁₀H₁₆N₂O₃ — CID 6473

About Butobarbital

Butobarbital (PubChem CID 6473) has the molecular formula C₁₀H₁₆N₂O₃ and a molecular weight of 212.25 g/mol. Its IUPAC name is 5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: Butobarbital
• PubChem CID: 6473
• Molecular Formula: C₁₀H₁₆N₂O₃
• Molecular Weight: 212.25 g/mol
• Exact Mass: 212.12
• IUPAC Name: 5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione
• SMILES: CCCCC1(CC)C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)
• InChIKey: STDBAQMTJLUMFW-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	212.25
LogP ≤ 5	0.94
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 Butobarbital?

The IUPAC name of Butobarbital (CID 6473) is 5-butyl-5-ethyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for Butobarbital?

The canonical SMILES for Butobarbital is CCCCC1(CC)C(=O)NC(=O)NC1=O.

What is the InChIKey of Butobarbital?

The InChIKey is STDBAQMTJLUMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15).

What are the key properties of Butobarbital?

Butobarbital has a molecular weight of 212.25 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Butobarbital is sourced from PubChem (CID 6473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6473 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 449 — approved-drug record (CC BY-SA 4.0)

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