3-bromo-2,4-dihydroxy-5-methylbenzoic acid

C8H7BrO4 — CID 84803245

IUPAC3-bromo-2,4-dihydroxy-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(O)c(Br)c1O
InChIInChI=1S/C8H7BrO4/c1-3-2-4(8(12)13)7(11)5(9)6(3)10/h2,10-11H,1H3,(H,12,13)
InChIKeyILRAOXLMWDXAMA-UHFFFAOYSA-N
MW247.04 g/mol
LogP1.87
Rot. Bonds1

About 3-bromo-2,4-dihydroxy-5-methylbenzoic acid

3-bromo-2,4-dihydroxy-5-methylbenzoic acid (PubChem CID 84803245) has the molecular formula C8H7BrO4 and a molecular weight of 247.04 g/mol. Its IUPAC name is 3-bromo-2,4-dihydroxy-5-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-2,4-dihydroxy-5-methylbenzoic acid
PubChem CID84803245
Molecular FormulaC8H7BrO4
Molecular Weight247.04 g/mol
Exact Mass245.95
IUPAC Name3-bromo-2,4-dihydroxy-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(O)c(Br)c1O
InChIInChI=1S/C8H7BrO4/c1-3-2-4(8(12)13)7(11)5(9)6(3)10/h2,10-11H,1H3,(H,12,13)
InChIKeyILRAOXLMWDXAMA-UHFFFAOYSA-N
XLogP1.87
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.04
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84806657
4-bromo-3-hydroxy-2,5-dimethylbenzoic acid
CID 84802761
2-bromo-4,6-dimethylbenzene-1,3-diol
CID 130032305
3-chloro-2,4-dihydroxy-5-methylbenzoic acid
CID 84776985
2-amino-1-(3-bromo-2,4-dihydroxy-5-methylphenyl)ethanone
CID 84806317
3,4-dihydroxy-2,5-dimethylbenzoic acid
CID 18992107
2,3-difluoro-4-hydroxy-5-methylbenzoic acid
CID 141463270
2-bromo-5-hydroxy-3-methylbenzoic acid
CID 66726623
4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid
CID 90039244
3,5-dibromo-4-ethyl-2-hydroxybenzoic acid
CID 118470102
2-[4-(6-carboxy-3-hydroxy-2,4-dimethylphenyl)-2,3,5,6-tetramethylphenyl]-4-hydroxy-3,5-dimethylbenzoic acid
CID 150850601
4-bromo-2,5-dimethylbenzoic acid;ethane
CID 143667305

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,4-dihydroxy-5-methylbenzoic acid?
The IUPAC name of 3-bromo-2,4-dihydroxy-5-methylbenzoic acid (CID 84803245) is 3-bromo-2,4-dihydroxy-5-methylbenzoic acid.
What is the SMILES notation for 3-bromo-2,4-dihydroxy-5-methylbenzoic acid?
The canonical SMILES for 3-bromo-2,4-dihydroxy-5-methylbenzoic acid is Cc1cc(C(=O)O)c(O)c(Br)c1O.
What is the InChIKey of 3-bromo-2,4-dihydroxy-5-methylbenzoic acid?
The InChIKey is ILRAOXLMWDXAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO4/c1-3-2-4(8(12)13)7(11)5(9)6(3)10/h2,10-11H,1H3,(H,12,13).
What are the key properties of 3-bromo-2,4-dihydroxy-5-methylbenzoic acid?
3-bromo-2,4-dihydroxy-5-methylbenzoic acid has a molecular weight of 247.04 g/mol, XLogP of 1.87, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,4-dihydroxy-5-methylbenzoic acid is sourced from PubChem (CID 84803245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).