1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone

C10H9BrO4 — CID 84713456

IUPAC1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone
SMILESCOc1c(C(C)=O)cc2c(c1Br)OCO2
InChIInChI=1S/C10H9BrO4/c1-5(12)6-3-7-10(15-4-14-7)8(11)9(6)13-2/h3H,4H2,1-2H3
InChIKeyKVVGBGPSYULFDX-UHFFFAOYSA-N
MW273.08 g/mol
LogP2.39
Rot. Bonds2

About 1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone

1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone (PubChem CID 84713456) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is 1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone.

Molecular Properties

Compound Name1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone
PubChem CID84713456
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone
SMILESCOc1c(C(C)=O)cc2c(c1Br)OCO2
InChIInChI=1S/C10H9BrO4/c1-5(12)6-3-7-10(15-4-14-7)8(11)9(6)13-2/h3H,4H2,1-2H3
InChIKeyKVVGBGPSYULFDX-UHFFFAOYSA-N
XLogP2.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)propan-2-one
CID 117462772
2-amino-2-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)acetic acid
CID 117488872
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117400131
1-(4-bromo-7-methoxy-2,3-dihydro-1-benzofuran-6-yl)ethanone
CID 83903503
3-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)butan-1-amine
CID 117486415
ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate
CID 117462242
(2R)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 95166750
2-acetyloxy-6-(6-carboxy-4-methoxy-1,3-benzodioxol-5-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid
CID 70405018
N-(6-formyl-5-methoxy-1,3-benzodioxol-4-yl)acetamide
CID 84798418
methyl 2-(7-bromo-6-hydroxy-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 117490165
4,5-dimethoxy-6-methyl-1,3-benzodioxole
CID 59720306
1-(6-bromo-5-methoxy-1,3-benzodioxol-4-yl)cyclopropan-1-ol
CID 117462721

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone?
The IUPAC name of 1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone (CID 84713456) is 1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone.
What is the SMILES notation for 1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone?
The canonical SMILES for 1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone is COc1c(C(C)=O)cc2c(c1Br)OCO2.
What is the InChIKey of 1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone?
The InChIKey is KVVGBGPSYULFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO4/c1-5(12)6-3-7-10(15-4-14-7)8(11)9(6)13-2/h3H,4H2,1-2H3.
What are the key properties of 1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone?
1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone has a molecular weight of 273.08 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone is sourced from PubChem (CID 84713456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).