1-(6-bromo-4H-1,3-benzodioxin-7-yl)propan-2-ol

C11H13BrO3 — CID 117434900

IUPAC1-(6-bromo-4H-1,3-benzodioxin-7-yl)propan-2-ol
SMILESCC(O)Cc1cc2c(cc1Br)COCO2
InChIInChI=1S/C11H13BrO3/c1-7(13)2-8-4-11-9(3-10(8)12)5-14-6-15-11/h3-4,7,13H,2,5-6H2,1H3
InChIKeyTXXYUURJPAYNKA-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.24
Rot. Bonds2

About 1-(6-bromo-4H-1,3-benzodioxin-7-yl)propan-2-ol

1-(6-bromo-4H-1,3-benzodioxin-7-yl)propan-2-ol (PubChem CID 117434900) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 1-(6-bromo-4H-1,3-benzodioxin-7-yl)propan-2-ol.

Molecular Properties

Compound Name1-(6-bromo-4H-1,3-benzodioxin-7-yl)propan-2-ol
PubChem CID117434900
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name1-(6-bromo-4H-1,3-benzodioxin-7-yl)propan-2-ol
SMILESCC(O)Cc1cc2c(cc1Br)COCO2
InChIInChI=1S/C11H13BrO3/c1-7(13)2-8-4-11-9(3-10(8)12)5-14-6-15-11/h3-4,7,13H,2,5-6H2,1H3
InChIKeyTXXYUURJPAYNKA-UHFFFAOYSA-N
XLogP2.24
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-methoxy-4H-1,3-benzodioxin-7-yl)propan-2-ol
CID 117321804
2-(6-bromo-4H-1,3-benzodioxin-7-yl)acetonitrile
CID 84804529
6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine
CID 117428145
2-(6-bromo-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 117463067
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]propan-2-ol
CID 117353229
3-(6-methoxy-4H-1,3-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117383604
1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol
CID 117490418
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117484693
4-bromo-3-(2-hydroxypropyl)phenol
CID 117333494
1-(6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-ol
CID 117345188
ethyl 2-amino-3-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 170884675
2-(6-methoxy-4H-1,3-benzodioxin-7-yl)ethanol
CID 117300099

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-4H-1,3-benzodioxin-7-yl)propan-2-ol?
The IUPAC name of 1-(6-bromo-4H-1,3-benzodioxin-7-yl)propan-2-ol (CID 117434900) is 1-(6-bromo-4H-1,3-benzodioxin-7-yl)propan-2-ol.
What is the SMILES notation for 1-(6-bromo-4H-1,3-benzodioxin-7-yl)propan-2-ol?
The canonical SMILES for 1-(6-bromo-4H-1,3-benzodioxin-7-yl)propan-2-ol is CC(O)Cc1cc2c(cc1Br)COCO2.
What is the InChIKey of 1-(6-bromo-4H-1,3-benzodioxin-7-yl)propan-2-ol?
The InChIKey is TXXYUURJPAYNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-7(13)2-8-4-11-9(3-10(8)12)5-14-6-15-11/h3-4,7,13H,2,5-6H2,1H3.
What are the key properties of 1-(6-bromo-4H-1,3-benzodioxin-7-yl)propan-2-ol?
1-(6-bromo-4H-1,3-benzodioxin-7-yl)propan-2-ol has a molecular weight of 273.13 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-4H-1,3-benzodioxin-7-yl)propan-2-ol is sourced from PubChem (CID 117434900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).