8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

C12H15BrO4 — CID 117487912

IUPAC8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESCC(O)Cc1c(O)c(Br)cc2c1OCCCO2
InChIInChI=1S/C12H15BrO4/c1-7(14)5-8-11(15)9(13)6-10-12(8)17-4-2-3-16-10/h6-7,14-15H,2-5H2,1H3
InChIKeyWMTIYDULKKSNER-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.24
Rot. Bonds2

About 8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (PubChem CID 117487912) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.

Molecular Properties

Compound Name8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
PubChem CID117487912
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESCC(O)Cc1c(O)c(Br)cc2c1OCCCO2
InChIInChI=1S/C12H15BrO4/c1-7(14)5-8-11(15)9(13)6-10-12(8)17-4-2-3-16-10/h6-7,14-15H,2-5H2,1H3
InChIKeyWMTIYDULKKSNER-UHFFFAOYSA-N
XLogP2.24
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-aminopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464917
1-(7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 117470076
8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117482887
1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol
CID 117490418
6-bromo-4-ethyl-1,3-benzodioxol-5-ol
CID 84704791
5-(aminooxymethyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117441552
3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
CID 117462715
5-(1-aminopropan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464826
(2S)-1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-2-ol
CID 93081738
2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone
CID 117486137
5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117486416
1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117485010

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The IUPAC name of 8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (CID 117487912) is 8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.
What is the SMILES notation for 8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The canonical SMILES for 8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is CC(O)Cc1c(O)c(Br)cc2c1OCCCO2.
What is the InChIKey of 8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The InChIKey is WMTIYDULKKSNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-7(14)5-8-11(15)9(13)6-10-12(8)17-4-2-3-16-10/h6-7,14-15H,2-5H2,1H3.
What are the key properties of 8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol has a molecular weight of 303.15 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is sourced from PubChem (CID 117487912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).