2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)propanoic acid

C11H13BrO3 — CID 83903974

IUPAC2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)propanoic acid
SMILESCc1c(Br)cc(C(C)C(=O)O)c(O)c1C
InChIInChI=1S/C11H13BrO3/c1-5-6(2)10(13)8(4-9(5)12)7(3)11(14)15/h4,7,13H,1-3H3,(H,14,15)
InChIKeyPHYUGGHYTLOTSA-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.96
Rot. Bonds2

About 2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)propanoic acid

2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)propanoic acid (PubChem CID 83903974) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is 2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)propanoic acid
PubChem CID83903974
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)propanoic acid
SMILESCc1c(Br)cc(C(C)C(=O)O)c(O)c1C
InChIInChI=1S/C11H13BrO3/c1-5-6(2)10(13)8(4-9(5)12)7(3)11(14)15/h4,7,13H,1-3H3,(H,14,15)
InChIKeyPHYUGGHYTLOTSA-UHFFFAOYSA-N
XLogP2.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-bromo-2-hydroxy-3-methoxy-4-methylphenyl)propanoic acid
CID 117466832
2-amino-2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)acetic acid
CID 77129623
2-(3-bromo-2-hydroxy-5-methylphenyl)propanoic acid
CID 83901747
2-(2-hydroxy-3,4-dimethylphenyl)propanoic acid
CID 83878748
2-(3-bromo-5-fluoro-2,4-dihydroxyphenyl)propanoic acid
CID 84811488
2-(5-hydroxy-2,3,4-trimethylphenyl)propanoic acid
CID 121015128
2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)acetic acid
CID 83901744
2-(5-bromo-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid
CID 117484747
2-(4-bromo-3-chloro-2-hydroxyphenyl)propanoic acid
CID 84811622
2-(5-bromo-2-hydroxy-4-methoxy-3-methylphenyl)-2-hydroxyacetic acid
CID 117470010
2-(2,5-dihydroxy-4-methylphenyl)propanoic acid
CID 23177136
3-(4-bromo-2-hydroxy-3,6-dimethylphenyl)-2-methylpropanoic acid
CID 117463133

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)propanoic acid?
The IUPAC name of 2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)propanoic acid (CID 83903974) is 2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)propanoic acid.
What is the SMILES notation for 2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)propanoic acid?
The canonical SMILES for 2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)propanoic acid is Cc1c(Br)cc(C(C)C(=O)O)c(O)c1C.
What is the InChIKey of 2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)propanoic acid?
The InChIKey is PHYUGGHYTLOTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-5-6(2)10(13)8(4-9(5)12)7(3)11(14)15/h4,7,13H,1-3H3,(H,14,15).
What are the key properties of 2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)propanoic acid?
2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)propanoic acid has a molecular weight of 273.13 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)propanoic acid is sourced from PubChem (CID 83903974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).