6-bromo-3-(2-methoxypropyl)-2,3-dihydro-1,4-benzodioxine

C12H15BrO3 — CID 129037053

IUPAC6-bromo-3-(2-methoxypropyl)-2,3-dihydro-1,4-benzodioxine
SMILESCOC(C)CC1COc2ccc(Br)cc2O1
InChIInChI=1S/C12H15BrO3/c1-8(14-2)5-10-7-15-11-4-3-9(13)6-12(11)16-10/h3-4,6,8,10H,5,7H2,1-2H3
InChIKeyQSZVCYFAASUZDI-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.01
Rot. Bonds3

About 6-bromo-3-(2-methoxypropyl)-2,3-dihydro-1,4-benzodioxine

6-bromo-3-(2-methoxypropyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 129037053) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 6-bromo-3-(2-methoxypropyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-3-(2-methoxypropyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID129037053
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name6-bromo-3-(2-methoxypropyl)-2,3-dihydro-1,4-benzodioxine
SMILESCOC(C)CC1COc2ccc(Br)cc2O1
InChIInChI=1S/C12H15BrO3/c1-8(14-2)5-10-7-15-11-4-3-9(13)6-12(11)16-10/h3-4,6,8,10H,5,7H2,1-2H3
InChIKeyQSZVCYFAASUZDI-UHFFFAOYSA-N
XLogP3.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-2-ethyl-2,3-dihydro-1,4-benzodioxine
CID 123581940
[(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy-tert-butyl-dimethylsilane
CID 163215694
(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy-tert-butyl-dimethylsilane
CID 20785499
3-(bromomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 10658909
(6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl 4-methylbenzenesulfonate
CID 23284889
[(3R)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 54071671
6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbaldehyde
CID 117046659
[1-[[(3S)-6-bromo-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-4-yl]methanamine
CID 54221636
3-(2-phenylpropyl)-6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 170149059
3-(bromomethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 90273101
6-bromo-2,3-dihydro-1,4-benzodioxine-3-carbonitrile
CID 117046660
1-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)propan-2-ol
CID 117201898

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(2-methoxypropyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-3-(2-methoxypropyl)-2,3-dihydro-1,4-benzodioxine (CID 129037053) is 6-bromo-3-(2-methoxypropyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-3-(2-methoxypropyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-3-(2-methoxypropyl)-2,3-dihydro-1,4-benzodioxine is COC(C)CC1COc2ccc(Br)cc2O1.
What is the InChIKey of 6-bromo-3-(2-methoxypropyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is QSZVCYFAASUZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-8(14-2)5-10-7-15-11-4-3-9(13)6-12(11)16-10/h3-4,6,8,10H,5,7H2,1-2H3.
What are the key properties of 6-bromo-3-(2-methoxypropyl)-2,3-dihydro-1,4-benzodioxine?
6-bromo-3-(2-methoxypropyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 287.15 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(2-methoxypropyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 129037053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).