1-(8-bromo-4H-1,3-benzodioxin-6-yl)ethanone

C10H9BrO3 — CID 83901380

IUPAC1-(8-bromo-4H-1,3-benzodioxin-6-yl)ethanone
SMILESCC(=O)c1cc(Br)c2c(c1)COCO2
InChIInChI=1S/C10H9BrO3/c1-6(12)7-2-8-4-13-5-14-10(8)9(11)3-7/h2-3H,4-5H2,1H3
InChIKeyAOMWOEROAOVTNM-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.52
Rot. Bonds1

About 1-(8-bromo-4H-1,3-benzodioxin-6-yl)ethanone

1-(8-bromo-4H-1,3-benzodioxin-6-yl)ethanone (PubChem CID 83901380) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is 1-(8-bromo-4H-1,3-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name1-(8-bromo-4H-1,3-benzodioxin-6-yl)ethanone
PubChem CID83901380
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name1-(8-bromo-4H-1,3-benzodioxin-6-yl)ethanone
SMILESCC(=O)c1cc(Br)c2c(c1)COCO2
InChIInChI=1S/C10H9BrO3/c1-6(12)7-2-8-4-13-5-14-10(8)9(11)3-7/h2-3H,4-5H2,1H3
InChIKeyAOMWOEROAOVTNM-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

1-(8-bromo-4H-1,3-benzodioxin-6-yl)propan-2-one
CID 83903509
8-bromo-6-chloro-4H-1,3-benzodioxine
CID 14520335
1-(6-methyl-4H-1,3-benzodioxin-8-yl)ethanone
CID 83877982
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
6-bromo-4H-1,3-benzodioxine-8-carboxylic acid
CID 83901717
1-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanone
CID 84708951
7-bromo-1,3-benzodioxole-5-carboxylic acid
CID 4739141
1-(7-bromo-1H-indol-5-yl)ethanone
CID 59626146
7-bromo-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 83899521
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-bromo-4-methoxybenzoate
CID 7647963
1-(8-methoxy-4H-1,3-benzodioxin-6-yl)propan-2-one
CID 83890476
1-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one
CID 82251830

Frequently Asked Questions

What is the IUPAC name of 1-(8-bromo-4H-1,3-benzodioxin-6-yl)ethanone?
The IUPAC name of 1-(8-bromo-4H-1,3-benzodioxin-6-yl)ethanone (CID 83901380) is 1-(8-bromo-4H-1,3-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 1-(8-bromo-4H-1,3-benzodioxin-6-yl)ethanone?
The canonical SMILES for 1-(8-bromo-4H-1,3-benzodioxin-6-yl)ethanone is CC(=O)c1cc(Br)c2c(c1)COCO2.
What is the InChIKey of 1-(8-bromo-4H-1,3-benzodioxin-6-yl)ethanone?
The InChIKey is AOMWOEROAOVTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-6(12)7-2-8-4-13-5-14-10(8)9(11)3-7/h2-3H,4-5H2,1H3.
What are the key properties of 1-(8-bromo-4H-1,3-benzodioxin-6-yl)ethanone?
1-(8-bromo-4H-1,3-benzodioxin-6-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-(8-bromo-4H-1,3-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 83901380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).