1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone

C11H13BrO4 — CID 117466723

IUPAC1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone
SMILESCOc1cc(Br)c(OC)c(C(C)=O)c1OC
InChIInChI=1S/C11H13BrO4/c1-6(13)9-10(15-3)7(12)5-8(14-2)11(9)16-4/h5H,1-4H3
InChIKeyQPEBXRXDJXPGQW-UHFFFAOYSA-N
MW289.12 g/mol
LogP2.68
Rot. Bonds4

About 1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone

1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone (PubChem CID 117466723) has the molecular formula C11H13BrO4 and a molecular weight of 289.12 g/mol. Its IUPAC name is 1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone
PubChem CID117466723
Molecular FormulaC11H13BrO4
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Name1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone
SMILESCOc1cc(Br)c(OC)c(C(C)=O)c1OC
InChIInChI=1S/C11H13BrO4/c1-6(13)9-10(15-3)7(12)5-8(14-2)11(9)16-4/h5H,1-4H3
InChIKeyQPEBXRXDJXPGQW-UHFFFAOYSA-N
XLogP2.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-bromo-2,3,4-trimethoxyphenyl)ethanone
CID 117466722
1-(2,3-dimethoxy-5,6-dimethylphenyl)ethanone
CID 117297608
1-(4-bromo-6-chloro-2,3-dimethoxyphenyl)ethanone
CID 117473741
[2-(3-bromo-2,5,6-trimethoxybenzoyl)phenyl]-(2,6-dichlorophenyl)methanone
CID 141016409
2-acetyl-4-bromo-3-methoxybenzonitrile
CID 171005577
3-bromo-4,5-dimethoxybenzamide
CID 900808
1-(4-fluoro-2,6-dimethoxyphenyl)ethanone
CID 117287701
1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one
CID 117466719
2-bromo-1-(3-bromo-2,6-dimethoxyphenyl)ethanone
CID 102137910
1-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)ethanone
CID 84693978
1-(3-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117464842
(3-bromo-2-methoxy-6-methylphenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
CID 18185404

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone?
The IUPAC name of 1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone (CID 117466723) is 1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone?
The canonical SMILES for 1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone is COc1cc(Br)c(OC)c(C(C)=O)c1OC.
What is the InChIKey of 1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone?
The InChIKey is QPEBXRXDJXPGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-6(13)9-10(15-3)7(12)5-8(14-2)11(9)16-4/h5H,1-4H3.
What are the key properties of 1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone?
1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone has a molecular weight of 289.12 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone is sourced from PubChem (CID 117466723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).