1-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanone

C10H9BrO3 — CID 84708951

IUPAC1-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanone
SMILESCC(=O)c1c(Br)ccc2c1COCO2
InChIInChI=1S/C10H9BrO3/c1-6(12)10-7-4-13-5-14-9(7)3-2-8(10)11/h2-3H,4-5H2,1H3
InChIKeyRAVINGJEZYSPMO-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.52
Rot. Bonds1

About 1-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanone

1-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanone (PubChem CID 84708951) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is 1-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanone.

Molecular Properties

Compound Name1-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanone
PubChem CID84708951
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name1-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanone
SMILESCC(=O)c1c(Br)ccc2c1COCO2
InChIInChI=1S/C10H9BrO3/c1-6(12)10-7-4-13-5-14-9(7)3-2-8(10)11/h2-3H,4-5H2,1H3
InChIKeyRAVINGJEZYSPMO-UHFFFAOYSA-N
XLogP2.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid
CID 117466612
(6-bromo-4H-1,3-benzodioxin-5-yl)methanol
CID 84704764
2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid
CID 117358409
1-(8-bromo-4H-1,3-benzodioxin-6-yl)ethanone
CID 83901380
2-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanamine
CID 84709288
5-bromo-1,3-benzodioxole-4-carbonyl chloride
CID 23643774
3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117429769
1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117389752
2-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117348748
ethyl 5-bromo-1,3-benzodioxole-4-carboxylate
CID 131589797
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 84700627
3-(6-methoxy-4H-1,3-benzodioxin-5-yl)-2-methylpropanoic acid
CID 117383598

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanone?
The IUPAC name of 1-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanone (CID 84708951) is 1-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanone.
What is the SMILES notation for 1-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanone?
The canonical SMILES for 1-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanone is CC(=O)c1c(Br)ccc2c1COCO2.
What is the InChIKey of 1-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanone?
The InChIKey is RAVINGJEZYSPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-6(12)10-7-4-13-5-14-9(7)3-2-8(10)11/h2-3H,4-5H2,1H3.
What are the key properties of 1-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanone?
1-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanone has a molecular weight of 257.08 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanone is sourced from PubChem (CID 84708951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).