1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone

C10H9BrO3 — CID 131177273

IUPAC1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
SMILESCC(=O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C10H9BrO3/c1-6(12)7-4-8(11)10-9(5-7)13-2-3-14-10/h4-5H,2-3H2,1H3
InChIKeyGRPXOFSSRVNUEF-UHFFFAOYSA-N
MW257.08 g/mol
LogP2.42
Rot. Bonds1

About 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone (PubChem CID 131177273) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
PubChem CID131177273
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
SMILESCC(=O)c1cc(Br)c2c(c1)OCCO2
InChIInChI=1S/C10H9BrO3/c1-6(12)7-4-8(11)10-9(5-7)13-2-3-14-10/h4-5H,2-3H2,1H3
InChIKeyGRPXOFSSRVNUEF-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)pentane-1,4-dione
CID 43608307
5-bromo-N-propyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 56800587
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione
CID 43608304
2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-methylamino]-2-methylpropanoic acid
CID 119200348
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119244146
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414504
7-acetyl-2,3-dihydro-1,4-benzodioxine-5-sulfonyl chloride
CID 43118893
3-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 119249707
N-[(2S)-1-aminopropan-2-yl]-5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 120504650
5-bromo-2,3-dihydro-1,4-benzodioxine-7-carboximidamide
CID 43143915
5-bromo-N-[(2S)-2-cyanopropyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 94797685
2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
CID 119188311

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
The IUPAC name of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone (CID 131177273) is 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone.
What is the SMILES notation for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
The canonical SMILES for 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone is CC(=O)c1cc(Br)c2c(c1)OCCO2.
What is the InChIKey of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
The InChIKey is GRPXOFSSRVNUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO3/c1-6(12)7-4-8(11)10-9(5-7)13-2-3-14-10/h4-5H,2-3H2,1H3.
What are the key properties of 1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone?
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone has a molecular weight of 257.08 g/mol, XLogP of 2.42, 1 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-7-yl)ethanone is sourced from PubChem (CID 131177273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).