6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol

C9H9BrO4 — CID 84710343

IUPAC6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol
SMILESCC(O)c1c(O)c(Br)cc2c1OCO2
InChIInChI=1S/C9H9BrO4/c1-4(11)7-8(12)5(10)2-6-9(7)14-3-13-6/h2,4,11-12H,3H2,1H3
InChIKeyGRJLBGIJAWEJIR-UHFFFAOYSA-N
MW261.07 g/mol
LogP1.94
Rot. Bonds1

About 6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol

6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol (PubChem CID 84710343) has the molecular formula C9H9BrO4 and a molecular weight of 261.07 g/mol. Its IUPAC name is 6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol
PubChem CID84710343
Molecular FormulaC9H9BrO4
Molecular Weight261.07 g/mol
Exact Mass259.97
IUPAC Name6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol
SMILESCC(O)c1c(O)c(Br)cc2c1OCO2
InChIInChI=1S/C9H9BrO4/c1-4(11)7-8(12)5(10)2-6-9(7)14-3-13-6/h2,4,11-12H,3H2,1H3
InChIKeyGRJLBGIJAWEJIR-UHFFFAOYSA-N
XLogP1.94
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-bromo-4-ethyl-1,3-benzodioxol-5-ol
CID 84704791
5-(1-aminopropan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464826
7-chloro-5-(1-hydroxyethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 84693988
2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 117443582
2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propanoic acid
CID 117469926
5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117486416
6-(2-aminopropyl)-4-bromo-1,3-benzodioxol-5-ol
CID 117437377
2-amino-2-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanol
CID 117437407
1-(5-bromo-7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 117443577
methyl 2-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117491996
4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84705938
4-(aminooxymethyl)-6-bromo-1,3-benzodioxol-5-ol
CID 117409291

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol?
The IUPAC name of 6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol (CID 84710343) is 6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol is CC(O)c1c(O)c(Br)cc2c1OCO2.
What is the InChIKey of 6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol?
The InChIKey is GRJLBGIJAWEJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4/c1-4(11)7-8(12)5(10)2-6-9(7)14-3-13-6/h2,4,11-12H,3H2,1H3.
What are the key properties of 6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol?
6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol has a molecular weight of 261.07 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol is sourced from PubChem (CID 84710343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).