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

C11H11BrO4 — CID 15085450

IUPAC2-bromo-1-(3-methoxy-2H-1,4-benzodioxin-3-yl)ethanone
SMILESCOC1(C(=O)CBr)COc2ccccc2O1
InChIInChI=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
InChIKeyYGIDIGCUFBTOEH-UHFFFAOYSA-N
MW287.11 g/mol
LogP1.76
Rot. Bonds3

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 Name2-bromo-1-(3-methoxy-2H-1,4-benzodioxin-3-yl)ethanone
PubChem CID15085450
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name2-bromo-1-(3-methoxy-2H-1,4-benzodioxin-3-yl)ethanone
SMILESCOC1(C(=O)CBr)COc2ccccc2O1
InChIInChI=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
InChIKeyYGIDIGCUFBTOEH-UHFFFAOYSA-N
XLogP1.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).