2-bromo-1-(3-methoxy-2H-1,4-benzodioxin-3-yl)ethanone

C₁₁H₁₁BrO₄ — CID 15085450

About 2-bromo-1-(3-methoxy-2H-1,4-benzodioxin-3-yl)ethanone

2-bromo-1-(3-methoxy-2H-1,4-benzodioxin-3-yl)ethanone (PubChem CID 15085450) has the molecular formula C₁₁H₁₁BrO₄ and a molecular weight of 287.11 g/mol. Its IUPAC name is 2-bromo-1-(3-methoxy-2H-1,4-benzodioxin-3-yl)ethanone.

Molecular Properties

• Compound Name: 2-bromo-1-(3-methoxy-2H-1,4-benzodioxin-3-yl)ethanone
• PubChem CID: 15085450
• Molecular Formula: C₁₁H₁₁BrO₄
• Molecular Weight: 287.11 g/mol
• Exact Mass: 285.98
• IUPAC Name: 2-bromo-1-(3-methoxy-2H-1,4-benzodioxin-3-yl)ethanone
• SMILES: COC1(C(=O)CBr)COc2ccccc2O1
• InChI: InChI=1S/C11H11BrO4/c1-14-11(10(13)6-12)7-15-8-4-2-3-5-9(8)16-11/h2-5H,6-7H2,1H3
• InChIKey: YGIDIGCUFBTOEH-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	287.11
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3-methoxy-2H-1,4-benzodioxin-3-yl)ethanone?

The IUPAC name of 2-bromo-1-(3-methoxy-2H-1,4-benzodioxin-3-yl)ethanone (CID 15085450) is 2-bromo-1-(3-methoxy-2H-1,4-benzodioxin-3-yl)ethanone.

What is the SMILES notation for 2-bromo-1-(3-methoxy-2H-1,4-benzodioxin-3-yl)ethanone?

The canonical SMILES for 2-bromo-1-(3-methoxy-2H-1,4-benzodioxin-3-yl)ethanone is COC1(C(=O)CBr)COc2ccccc2O1.

What is the InChIKey of 2-bromo-1-(3-methoxy-2H-1,4-benzodioxin-3-yl)ethanone?

The InChIKey is YGIDIGCUFBTOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-14-11(10(13)6-12)7-15-8-4-2-3-5-9(8)16-11/h2-5H,6-7H2,1H3.

What are the key properties of 2-bromo-1-(3-methoxy-2H-1,4-benzodioxin-3-yl)ethanone?

2-bromo-1-(3-methoxy-2H-1,4-benzodioxin-3-yl)ethanone has a molecular weight of 287.11 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-(3-methoxy-2H-1,4-benzodioxin-3-yl)ethanone is sourced from PubChem (CID 15085450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 15085450 — identifiers, structure, computed properties (public domain)

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