Propallylonal

C₁₀H₁₃BrN₂O₃ — CID 11020

About Propallylonal

Propallylonal (PubChem CID 11020) has the molecular formula C₁₀H₁₃BrN₂O₃ and a molecular weight of 289.13 g/mol. Its IUPAC name is 5-(2-bromoprop-2-enyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: Propallylonal
• PubChem CID: 11020
• Molecular Formula: C₁₀H₁₃BrN₂O₃
• Molecular Weight: 289.13 g/mol
• Exact Mass: 288.01
• IUPAC Name: 5-(2-bromoprop-2-enyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione
• SMILES: C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O
• InChI: InChI=1S/C10H13BrN2O3/c1-5(2)10(4-6(3)11)7(14)12-9(16)13-8(10)15/h5H,3-4H2,1-2H3,(H2,12,13,14,15,16)
• InChIKey: KTGWBBOJAGDSHN-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	289.13
LogP ≤ 5	1.29
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 Propallylonal?

The IUPAC name of Propallylonal (CID 11020) is 5-(2-bromoprop-2-enyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for Propallylonal?

The canonical SMILES for Propallylonal is C=C(Br)CC1(C(C)C)C(=O)NC(=O)NC1=O.

What is the InChIKey of Propallylonal?

The InChIKey is KTGWBBOJAGDSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O3/c1-5(2)10(4-6(3)11)7(14)12-9(16)13-8(10)15/h5H,3-4H2,1-2H3,(H2,12,13,14,15,16).

What are the key properties of Propallylonal?

Propallylonal has a molecular weight of 289.13 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Propallylonal is sourced from PubChem (CID 11020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11020 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3492 — approved-drug record (CC BY-SA 4.0)

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