1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol

C13H17BrO3 — CID 117485010

IUPAC1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
SMILESCCc1c(C(C)O)cc(Br)c2c1OCCCO2
InChIInChI=1S/C13H17BrO3/c1-3-9-10(8(2)15)7-11(14)13-12(9)16-5-4-6-17-13/h7-8,15H,3-6H2,1-2H3
InChIKeySBNWJNNKUHCOBT-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.23
Rot. Bonds2

About 1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol

1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol (PubChem CID 117485010) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol.

Molecular Properties

Compound Name1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
PubChem CID117485010
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
SMILESCCc1c(C(C)O)cc(Br)c2c1OCCCO2
InChIInChI=1S/C13H17BrO3/c1-3-9-10(8(2)15)7-11(14)13-12(9)16-5-4-6-17-13/h7-8,15H,3-6H2,1-2H3
InChIKeySBNWJNNKUHCOBT-UHFFFAOYSA-N
XLogP3.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol with MolForge

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Related Compounds

1-(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 117485013
2-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117484958
1-(5-bromo-6-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 84715496
8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-ol
CID 59598541
2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117483710
1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117486341
3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal
CID 117481734
1-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanol
CID 117460368
8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117487912
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-1-ol
CID 65149748
2-amino-1-(8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 117483080
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid
CID 62399239

Frequently Asked Questions

What is the IUPAC name of 1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The IUPAC name of 1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol (CID 117485010) is 1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol.
What is the SMILES notation for 1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The canonical SMILES for 1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol is CCc1c(C(C)O)cc(Br)c2c1OCCCO2.
What is the InChIKey of 1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The InChIKey is SBNWJNNKUHCOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-3-9-10(8(2)15)7-11(14)13-12(9)16-5-4-6-17-13/h7-8,15H,3-6H2,1-2H3.
What are the key properties of 1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol has a molecular weight of 301.18 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol is sourced from PubChem (CID 117485010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).