3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid

C9H9BrO4 — CID 84806657

IUPAC3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid
SMILESCOc1c(C)cc(C(=O)O)c(O)c1Br
InChIInChI=1S/C9H9BrO4/c1-4-3-5(9(12)13)7(11)6(10)8(4)14-2/h3,11H,1-2H3,(H,12,13)
InChIKeyACCLRMHEQFOKJR-UHFFFAOYSA-N
MW261.07 g/mol
LogP2.17
Rot. Bonds2

About 3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid

3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid (PubChem CID 84806657) has the molecular formula C9H9BrO4 and a molecular weight of 261.07 g/mol. Its IUPAC name is 3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid
PubChem CID84806657
Molecular FormulaC9H9BrO4
Molecular Weight261.07 g/mol
Exact Mass259.97
IUPAC Name3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid
SMILESCOc1c(C)cc(C(=O)O)c(O)c1Br
InChIInChI=1S/C9H9BrO4/c1-4-3-5(9(12)13)7(11)6(10)8(4)14-2/h3,11H,1-2H3,(H,12,13)
InChIKeyACCLRMHEQFOKJR-UHFFFAOYSA-N
XLogP2.17
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2,4-dihydroxy-5-methylbenzoic acid
CID 84803245
3-fluoro-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84775698
3-amino-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84667419
3-bromo-2-methoxy-4,5-dimethylbenzoic acid
CID 50882990
2,4-dibromo-3-methoxy-6-methylphenol
CID 11822564
4-bromo-3-hydroxy-2,5-dimethylbenzoic acid
CID 84802761
2-(3-bromo-2,4-dimethoxy-5-methylphenyl)acetic acid
CID 117466785
3-bromo-2-methoxy-4,6-dimethylphenol
CID 84694160
methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate
CID 57495652
3-chloro-2,4-dihydroxy-5-methylbenzoic acid
CID 84776985
1,8-dihydroxy-7-methoxy-6-methyl-4-propan-2-ylnaphthalene-2-carboxylic acid
CID 78319267
2-bromo-5-methoxy-3-methylbenzoic acid
CID 15227362

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid?
The IUPAC name of 3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid (CID 84806657) is 3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid.
What is the SMILES notation for 3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid?
The canonical SMILES for 3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid is COc1c(C)cc(C(=O)O)c(O)c1Br.
What is the InChIKey of 3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid?
The InChIKey is ACCLRMHEQFOKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4/c1-4-3-5(9(12)13)7(11)6(10)8(4)14-2/h3,11H,1-2H3,(H,12,13).
What are the key properties of 3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid?
3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid has a molecular weight of 261.07 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid is sourced from PubChem (CID 84806657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).