1-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)ethanone

C11H12BrNO4 — CID 117486127

IUPAC1-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc2c(c(Br)c1O)OCCO2
InChIInChI=1S/C11H12BrNO4/c1-13-5-7(14)6-4-8-11(9(12)10(6)15)17-3-2-16-8/h4,13,15H,2-3,5H2,1H3
InChIKeyQSYPGMIOTALLSK-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.33
Rot. Bonds3

About 1-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)ethanone

1-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)ethanone (PubChem CID 117486127) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 1-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)ethanone
PubChem CID117486127
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name1-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc2c(c(Br)c1O)OCCO2
InChIInChI=1S/C11H12BrNO4/c1-13-5-7(14)6-4-8-11(9(12)10(6)15)17-3-2-16-8/h4,13,15H,2-3,5H2,1H3
InChIKeyQSYPGMIOTALLSK-UHFFFAOYSA-N
XLogP1.33
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-2-(methylamino)ethanone
CID 117359147
1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-2-(methylamino)ethanone
CID 117322855
1-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-(methylamino)ethanone
CID 117497175
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117487772
1-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117488916
1-(3-bromo-2-hydroxy-4-methylphenyl)-2-(methylamino)ethanone
CID 84709294
1-(3-bromo-2-hydroxy-5-methoxyphenyl)-2-(methylamino)ethanone
CID 84713744
7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464914
2-amino-1-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 84704016
3-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117484829
7-(2-amino-2-methylpropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117486511
1-(3-bromo-2-hydroxy-4-methoxyphenyl)-2-(methylamino)ethanone
CID 84810199

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)ethanone?
The IUPAC name of 1-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)ethanone (CID 117486127) is 1-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)ethanone is CNCC(=O)c1cc2c(c(Br)c1O)OCCO2.
What is the InChIKey of 1-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)ethanone?
The InChIKey is QSYPGMIOTALLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-13-5-7(14)6-4-8-11(9(12)10(6)15)17-3-2-16-8/h4,13,15H,2-3,5H2,1H3.
What are the key properties of 1-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)ethanone?
1-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)ethanone has a molecular weight of 302.12 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(methylamino)ethanone is sourced from PubChem (CID 117486127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).