1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone

C12H13BrO3 — CID 117458830

IUPAC1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone
SMILESCC(=O)c1cc(Br)c2c(c1C)OCCCO2
InChIInChI=1S/C12H13BrO3/c1-7-9(8(2)14)6-10(13)12-11(7)15-4-3-5-16-12/h6H,3-5H2,1-2H3
InChIKeyFCEDFTJUODRNEZ-UHFFFAOYSA-N
MW285.14 g/mol
LogP3.12
Rot. Bonds1

About 1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone

1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone (PubChem CID 117458830) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone.

Molecular Properties

Compound Name1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone
PubChem CID117458830
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone
SMILESCC(=O)c1cc(Br)c2c(c1C)OCCCO2
InChIInChI=1S/C12H13BrO3/c1-7-9(8(2)14)6-10(13)12-11(7)15-4-3-5-16-12/h6H,3-5H2,1-2H3
InChIKeyFCEDFTJUODRNEZ-UHFFFAOYSA-N
XLogP3.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-one
CID 117481672
1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one
CID 117458780
2-amino-1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)ethanone
CID 84713144
1-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-6-yl)ethanone
CID 83903503
1-(7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanone
CID 82241376
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 131177273
2-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117483710
3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117483700
1-(6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-8-yl)ethanone
CID 82378763
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentane-1,4-dione
CID 43608304
3-amino-1-(6-chloro-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-one
CID 117427376
2-amino-1-(8-bromo-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 117483080

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone?
The IUPAC name of 1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone (CID 117458830) is 1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone.
What is the SMILES notation for 1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone?
The canonical SMILES for 1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone is CC(=O)c1cc(Br)c2c(c1C)OCCCO2.
What is the InChIKey of 1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone?
The InChIKey is FCEDFTJUODRNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-7-9(8(2)14)6-10(13)12-11(7)15-4-3-5-16-12/h6H,3-5H2,1-2H3.
What are the key properties of 1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone?
1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone has a molecular weight of 285.14 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone is sourced from PubChem (CID 117458830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).