1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one

C11H13BrO4 — CID 117466719

IUPAC1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one
SMILESCOc1cc(Br)c(O)c(CC(C)=O)c1OC
InChIInChI=1S/C11H13BrO4/c1-6(13)4-7-10(14)8(12)5-9(15-2)11(7)16-3/h5,14H,4H2,1-3H3
InChIKeySEXFPDDXVKQQEU-UHFFFAOYSA-N
MW289.12 g/mol
LogP2.30
Rot. Bonds4

About 1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one

1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one (PubChem CID 117466719) has the molecular formula C11H13BrO4 and a molecular weight of 289.12 g/mol. Its IUPAC name is 1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one.

Molecular Properties

Compound Name1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one
PubChem CID117466719
Molecular FormulaC11H13BrO4
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Name1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one
SMILESCOc1cc(Br)c(O)c(CC(C)=O)c1OC
InChIInChI=1S/C11H13BrO4/c1-6(13)4-7-10(14)8(12)5-9(15-2)11(7)16-3/h5,14H,4H2,1-3H3
InChIKeySEXFPDDXVKQQEU-UHFFFAOYSA-N
XLogP2.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-hydroxy-3-methoxy-6-methylphenyl)propan-2-one
CID 84713496
1-(4-bromo-6-fluoro-2-hydroxy-3-methoxyphenyl)propan-2-one
CID 84714597
1-(3-bromo-2,5-dimethoxyphenyl)propan-2-one
CID 83903980
1-(6-bromo-3-methoxy-2,4-dimethylphenyl)propan-2-one
CID 117430448
2-[6-bromo-2-(chloromethyl)-3,4-dimethoxyphenyl]acetic acid
CID 154229520
1-(6-bromo-2,3,4-trimethoxyphenyl)ethanone
CID 117466722
1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone
CID 117466723
2-bromo-6-ethyl-3,4-dimethoxyphenol
CID 84710445
1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one
CID 117484933
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate
CID 7016572
2-(1-aminopropan-2-yl)-6-bromo-3,4-dimethoxyphenol
CID 117468539
1-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]propan-2-one
CID 117463007

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one?
The IUPAC name of 1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one (CID 117466719) is 1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one.
What is the SMILES notation for 1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one?
The canonical SMILES for 1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one is COc1cc(Br)c(O)c(CC(C)=O)c1OC.
What is the InChIKey of 1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one?
The InChIKey is SEXFPDDXVKQQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-6(13)4-7-10(14)8(12)5-9(15-2)11(7)16-3/h5,14H,4H2,1-3H3.
What are the key properties of 1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one?
1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one has a molecular weight of 289.12 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-hydroxy-5,6-dimethoxyphenyl)propan-2-one is sourced from PubChem (CID 117466719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).