1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one

C11H11BrO3 — CID 117430234

IUPAC1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one
SMILESCC(=O)Cc1ccc(Br)c2c1OCCO2
InChIInChI=1S/C11H11BrO3/c1-7(13)6-8-2-3-9(12)11-10(8)14-4-5-15-11/h2-3H,4-6H2,1H3
InChIKeyACDHMWRVSXZAAT-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.35
Rot. Bonds2

About 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one (PubChem CID 117430234) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one
PubChem CID117430234
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one
SMILESCC(=O)Cc1ccc(Br)c2c1OCCO2
InChIInChI=1S/C11H11BrO3/c1-7(13)6-8-2-3-9(12)11-10(8)14-4-5-15-11/h2-3H,4-6H2,1H3
InChIKeyACDHMWRVSXZAAT-UHFFFAOYSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one
CID 117458780
(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)methanamine
CID 117361687
1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-one
CID 117481672
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-N-methoxymethanamine
CID 117464938
5-bromo-7-(2-oxopropyl)-1,3-benzodioxole-4-carbaldehyde
CID 117458705
2-amino-3-(7-bromo-1,3-benzodioxol-4-yl)propanoic acid
CID 117464647
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)-2-hydroxyacetic acid
CID 117466609
1-(5-methoxy-4H-1,3-benzodioxin-8-yl)propan-2-one
CID 83890478
1-(7-bromo-1,3-benzodioxol-4-yl)-N-methoxymethanamine
CID 117403772
1-(7-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
CID 117432784
3-bromo-4-(2-oxopropyl)benzoic acid
CID 131211754
1-[2-bromo-4-(hydroxymethyl)phenyl]propan-2-one
CID 118830117

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one (CID 117430234) is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one is CC(=O)Cc1ccc(Br)c2c1OCCO2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one?
The InChIKey is ACDHMWRVSXZAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-7(13)6-8-2-3-9(12)11-10(8)14-4-5-15-11/h2-3H,4-6H2,1H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one?
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one has a molecular weight of 271.11 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one is sourced from PubChem (CID 117430234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).