1-(6-bromo-2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone

C10H11BrO3 — CID 156787245

IUPAC1-(6-bromo-2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone
SMILESCC(=O)C1CC2=C(C=C1Br)OCCO2
InChIInChI=1S/C10H11BrO3/c1-6(12)7-4-9-10(5-8(7)11)14-3-2-13-9/h5,7H,2-4H2,1H3
InChIKeyFWMJGODWTRERCP-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.13
Rot. Bonds1

About 1-(6-bromo-2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone

1-(6-bromo-2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone (PubChem CID 156787245) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is 1-(6-bromo-2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone.

Molecular Properties

Compound Name1-(6-bromo-2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone
PubChem CID156787245
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name1-(6-bromo-2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone
SMILESCC(=O)C1CC2=C(C=C1Br)OCCO2
InChIInChI=1S/C10H11BrO3/c1-6(12)7-4-9-10(5-8(7)11)14-3-2-13-9/h5,7H,2-4H2,1H3
InChIKeyFWMJGODWTRERCP-UHFFFAOYSA-N
XLogP2.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-Fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone
CID 156693452
2-Bromo-1-(5-fluoro-2,3,5,6-tetrahydro-1,4-benzodioxin-6-yl)ethanone
CID 156693471
1-(1-Bromo-3,5-dimethoxycyclohexa-2,4-dien-1-yl)ethanone
CID 68143018
1-[6-Bromo-4-methoxy-5,6-di(propan-2-yloxy)cyclohexa-2,4-dien-1-yl]ethanone
CID 69650469
2-Bromo-1-(2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone
CID 88207288
1-(2,3,7,8-Tetrahydro-1,4-benzodioxin-7-yl)ethanone
CID 147314799

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone?
The IUPAC name of 1-(6-bromo-2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone (CID 156787245) is 1-(6-bromo-2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone.
What is the SMILES notation for 1-(6-bromo-2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone?
The canonical SMILES for 1-(6-bromo-2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone is CC(=O)C1CC2=C(C=C1Br)OCCO2.
What is the InChIKey of 1-(6-bromo-2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone?
The InChIKey is FWMJGODWTRERCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-6(12)7-4-9-10(5-8(7)11)14-3-2-13-9/h5,7H,2-4H2,1H3.
What are the key properties of 1-(6-bromo-2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone?
1-(6-bromo-2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone has a molecular weight of 259.10 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2,3,7,8-tetrahydro-1,4-benzodioxin-7-yl)ethanone is sourced from PubChem (CID 156787245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).