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

C13H17BrO3 — CID 117484958

IUPAC2-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
SMILESCCc1c(CCO)cc(Br)c2c1OCCCO2
InChIInChI=1S/C13H17BrO3/c1-2-10-9(4-5-15)8-11(14)13-12(10)16-6-3-7-17-13/h8,15H,2-7H2,1H3
InChIKeyHIIJHMPSQVQWSG-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.71
Rot. Bonds3

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

2-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol (PubChem CID 117484958) has the molecular formula C13H17BrO3 and a molecular weight of 301.18 g/mol. Its IUPAC name is 2-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol.

Molecular Properties

Compound Name2-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
PubChem CID117484958
Molecular FormulaC13H17BrO3
Molecular Weight301.18 g/mol
Exact Mass300.04
IUPAC Name2-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
SMILESCCc1c(CCO)cc(Br)c2c1OCCCO2
InChIInChI=1S/C13H17BrO3/c1-2-10-9(4-5-15)8-11(14)13-12(10)16-6-3-7-17-13/h8,15H,2-7H2,1H3
InChIKeyHIIJHMPSQVQWSG-UHFFFAOYSA-N
XLogP2.71
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)methanol
CID 84709698
1-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117485010
8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-ol
CID 59598541
1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-N-methylmethanamine
CID 84713190
O-[2-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)ethyl]hydroxylamine
CID 117464906
2-(7-bromo-6-ethyl-1,3-benzodioxol-5-yl)ethanol
CID 117434918
1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-one
CID 117481672
2-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 117297595
3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117483700
2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 117428025
1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine
CID 117483586
2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117358661

Frequently Asked Questions

What is the IUPAC name of 2-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The IUPAC name of 2-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol (CID 117484958) is 2-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol.
What is the SMILES notation for 2-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The canonical SMILES for 2-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol is CCc1c(CCO)cc(Br)c2c1OCCCO2.
What is the InChIKey of 2-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
The InChIKey is HIIJHMPSQVQWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO3/c1-2-10-9(4-5-15)8-11(14)13-12(10)16-6-3-7-17-13/h8,15H,2-7H2,1H3.
What are the key properties of 2-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol?
2-(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 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-bromo-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol is sourced from PubChem (CID 117484958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).