1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol

C13H17BrO4 — CID 79567120

IUPAC1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol
SMILESCCOCC(O)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C13H17BrO4/c1-2-16-8-11(15)9-6-10(14)13-12(7-9)17-4-3-5-18-13/h6-7,11,15H,2-5,8H2,1H3
InChIKeyIKIPMRLWBWJKSU-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.68
Rot. Bonds4

About 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol

1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol (PubChem CID 79567120) has the molecular formula C13H17BrO4 and a molecular weight of 317.18 g/mol. Its IUPAC name is 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol.

Molecular Properties

Compound Name1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol
PubChem CID79567120
Molecular FormulaC13H17BrO4
Molecular Weight317.18 g/mol
Exact Mass316.03
IUPAC Name1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol
SMILESCCOCC(O)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C13H17BrO4/c1-2-16-8-11(15)9-6-10(14)13-12(7-9)17-4-3-5-18-13/h6-7,11,15H,2-5,8H2,1H3
InChIKeyIKIPMRLWBWJKSU-UHFFFAOYSA-N
XLogP2.68
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol
CID 65149748
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-phenylethanol
CID 63902391
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethane-1,2-diol
CID 82713152
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid
CID 62399239
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-cyclopentylethanol
CID 65149646
3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide
CID 62224443
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methoxy-4-methylpentan-1-ol
CID 103035117
3-amino-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
CID 62389187
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(1-ethylimidazol-2-yl)methanol
CID 63976688
2-(aminomethyl)-1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-ol
CID 79138755
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-dimethylacetamide
CID 62224803

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol?
The IUPAC name of 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol (CID 79567120) is 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol.
What is the SMILES notation for 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol?
The canonical SMILES for 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol is CCOCC(O)c1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol?
The InChIKey is IKIPMRLWBWJKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO4/c1-2-16-8-11(15)9-6-10(14)13-12(7-9)17-4-3-5-18-13/h6-7,11,15H,2-5,8H2,1H3.
What are the key properties of 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol?
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol has a molecular weight of 317.18 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyethanol is sourced from PubChem (CID 79567120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).