6-bromo-4-ethyl-1,3-benzodioxol-5-ol

C9H9BrO3 — CID 84704791

IUPAC6-bromo-4-ethyl-1,3-benzodioxol-5-ol
SMILESCCc1c(O)c(Br)cc2c1OCO2
InChIInChI=1S/C9H9BrO3/c1-2-5-8(11)6(10)3-7-9(5)13-4-12-7/h3,11H,2,4H2,1H3
InChIKeyVJYRCUGOGIFSAZ-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.45
Rot. Bonds1

About 6-bromo-4-ethyl-1,3-benzodioxol-5-ol

6-bromo-4-ethyl-1,3-benzodioxol-5-ol (PubChem CID 84704791) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is 6-bromo-4-ethyl-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-bromo-4-ethyl-1,3-benzodioxol-5-ol
PubChem CID84704791
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name6-bromo-4-ethyl-1,3-benzodioxol-5-ol
SMILESCCc1c(O)c(Br)cc2c1OCO2
InChIInChI=1S/C9H9BrO3/c1-2-5-8(11)6(10)3-7-9(5)13-4-12-7/h3,11H,2,4H2,1H3
InChIKeyVJYRCUGOGIFSAZ-UHFFFAOYSA-N
XLogP2.45
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminooxymethyl)-6-bromo-1,3-benzodioxol-5-ol
CID 117409291
6-bromo-4-(1-hydroxyethyl)-1,3-benzodioxol-5-ol
CID 84710343
4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754
5-(2-aminopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464917
3-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)propan-1-ol
CID 117443600
1-(6-bromo-5-fluoro-1,3-benzodioxol-4-yl)-2-methylpropan-2-amine
CID 117468385
8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117487912
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)ethanol
CID 117434918
5-(aminooxymethyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117441552
3-(6-bromo-7-ethyl-1,3-benzodioxol-5-yl)prop-2-ynoate
CID 86757518
3-amino-1-(6-bromo-5-hydroxy-1,3-benzodioxol-4-yl)propan-1-one
CID 117464671
4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84705938

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-ethyl-1,3-benzodioxol-5-ol?
The IUPAC name of 6-bromo-4-ethyl-1,3-benzodioxol-5-ol (CID 84704791) is 6-bromo-4-ethyl-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-bromo-4-ethyl-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-bromo-4-ethyl-1,3-benzodioxol-5-ol is CCc1c(O)c(Br)cc2c1OCO2.
What is the InChIKey of 6-bromo-4-ethyl-1,3-benzodioxol-5-ol?
The InChIKey is VJYRCUGOGIFSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-2-5-8(11)6(10)3-7-9(5)13-4-12-7/h3,11H,2,4H2,1H3.
What are the key properties of 6-bromo-4-ethyl-1,3-benzodioxol-5-ol?
6-bromo-4-ethyl-1,3-benzodioxol-5-ol has a molecular weight of 245.07 g/mol, XLogP of 2.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-ethyl-1,3-benzodioxol-5-ol is sourced from PubChem (CID 84704791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).