Aprobarbital

C₁₀H₁₄N₂O₃ — CID 6464

About Aprobarbital

Aprobarbital (PubChem CID 6464) has the molecular formula C₁₀H₁₄N₂O₃ and a molecular weight of 210.23 g/mol. Its IUPAC name is 5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: Aprobarbital
• PubChem CID: 6464
• Molecular Formula: C₁₀H₁₄N₂O₃
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.10
• IUPAC Name: 5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
• SMILES: C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)
• InChIKey: UORJNBVJVRLXMQ-UHFFFAOYSA-N
• XLogP: 0.57
• 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	210.23
LogP ≤ 5	0.57
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 Aprobarbital?

The IUPAC name of Aprobarbital (CID 6464) is 5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for Aprobarbital?

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

What is the InChIKey of Aprobarbital?

The InChIKey is UORJNBVJVRLXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15).

What are the key properties of Aprobarbital?

Aprobarbital has a molecular weight of 210.23 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Aprobarbital is sourced from PubChem (CID 6464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6464 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 232 — approved-drug record (CC BY-SA 4.0)

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