1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one

C12H13BrO3 — CID 117458780

IUPAC1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one
SMILESCC(=O)Cc1cc(Br)c2c(c1C)OCCO2
InChIInChI=1S/C12H13BrO3/c1-7(14)5-9-6-10(13)12-11(8(9)2)15-3-4-16-12/h6H,3-5H2,1-2H3
InChIKeyWXOQDJIDQHLWEB-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.66
Rot. Bonds2

About 1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one

1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one (PubChem CID 117458780) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one.

Molecular Properties

Compound Name1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one
PubChem CID117458780
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one
SMILESCC(=O)Cc1cc(Br)c2c(c1C)OCCO2
InChIInChI=1S/C12H13BrO3/c1-7(14)5-9-6-10(13)12-11(8(9)2)15-3-4-16-12/h6H,3-5H2,1-2H3
InChIKeyWXOQDJIDQHLWEB-UHFFFAOYSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one with MolForge

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

Launch Full Analysis

Related Compounds

1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-one
CID 117481672
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-8-yl)propan-2-one
CID 117430234
2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methylethanamine
CID 117461082
O-[2-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]hydroxylamine
CID 117464905
1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone
CID 117458830
1-(6,7-dimethyl-1,3-benzodioxol-5-yl)propan-2-one
CID 117294702
3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117483700
5-bromo-7-(2-oxopropyl)-1,3-benzodioxole-4-carbaldehyde
CID 117458705
1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-one
CID 117353955
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione
CID 43608307
1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-one
CID 84700657
2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone
CID 84713144

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one?
The IUPAC name of 1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one (CID 117458780) is 1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one.
What is the SMILES notation for 1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one?
The canonical SMILES for 1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one is CC(=O)Cc1cc(Br)c2c(c1C)OCCO2.
What is the InChIKey of 1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one?
The InChIKey is WXOQDJIDQHLWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-7(14)5-9-6-10(13)12-11(8(9)2)15-3-4-16-12/h6H,3-5H2,1-2H3.
What are the key properties of 1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one?
1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one has a molecular weight of 285.14 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one is sourced from PubChem (CID 117458780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).