8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-ol

C10H11BrO3 — CID 59598541

IUPAC8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESCCc1c(O)cc(Br)c2c1OCCO2
InChIInChI=1S/C10H11BrO3/c1-2-6-8(12)5-7(11)10-9(6)13-3-4-14-10/h5,12H,2-4H2,1H3
InChIKeyDOCHJYCVVYLSFY-UHFFFAOYSA-N
MW259.10 g/mol
LogP2.49
Rot. Bonds1

About 8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-ol

8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-ol (PubChem CID 59598541) has the molecular formula C10H11BrO3 and a molecular weight of 259.10 g/mol. Its IUPAC name is 8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-ol.

Molecular Properties

Compound Name8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-ol
PubChem CID59598541
Molecular FormulaC10H11BrO3
Molecular Weight259.10 g/mol
Exact Mass257.99
IUPAC Name8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-ol
SMILESCCc1c(O)cc(Br)c2c1OCCO2
InChIInChI=1S/C10H11BrO3/c1-2-6-8(12)5-7(11)10-9(6)13-3-4-14-10/h5,12H,2-4H2,1H3
InChIKeyDOCHJYCVVYLSFY-UHFFFAOYSA-N
XLogP2.49
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-ol?
The IUPAC name of 8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-ol (CID 59598541) is 8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-ol.
What is the SMILES notation for 8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-ol?
The canonical SMILES for 8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-ol is CCc1c(O)cc(Br)c2c1OCCO2.
What is the InChIKey of 8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-ol?
The InChIKey is DOCHJYCVVYLSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3/c1-2-6-8(12)5-7(11)10-9(6)13-3-4-14-10/h5,12H,2-4H2,1H3.
What are the key properties of 8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-ol?
8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-ol has a molecular weight of 259.10 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-ol is sourced from PubChem (CID 59598541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).