4-bromooxy-2-hydroxy-3,6-dimethylbenzoic acid

C9H9BrO4 — CID 177152774

IUPAC4-bromooxy-2-hydroxy-3,6-dimethylbenzoic acid
SMILESCc1cc(OBr)c(C)c(O)c1C(=O)O
InChIInChI=1S/C9H9BrO4/c1-4-3-6(14-10)5(2)8(11)7(4)9(12)13/h3,11H,1-2H3,(H,12,13)
InChIKeyZGGFMUJUASHJOB-UHFFFAOYSA-N
MW261.07 g/mol
LogP2.40
Rot. Bonds2

About 4-bromooxy-2-hydroxy-3,6-dimethylbenzoic acid

4-bromooxy-2-hydroxy-3,6-dimethylbenzoic acid (PubChem CID 177152774) has the molecular formula C9H9BrO4 and a molecular weight of 261.07 g/mol. Its IUPAC name is 4-bromooxy-2-hydroxy-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-bromooxy-2-hydroxy-3,6-dimethylbenzoic acid
PubChem CID177152774
Molecular FormulaC9H9BrO4
Molecular Weight261.07 g/mol
Exact Mass259.97
IUPAC Name4-bromooxy-2-hydroxy-3,6-dimethylbenzoic acid
SMILESCc1cc(OBr)c(C)c(O)c1C(=O)O
InChIInChI=1S/C9H9BrO4/c1-4-3-6(14-10)5(2)8(11)7(4)9(12)13/h3,11H,1-2H3,(H,12,13)
InChIKeyZGGFMUJUASHJOB-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromooxy-2-hydroxy-3,6-dimethylbenzoic acid?
The IUPAC name of 4-bromooxy-2-hydroxy-3,6-dimethylbenzoic acid (CID 177152774) is 4-bromooxy-2-hydroxy-3,6-dimethylbenzoic acid.
What is the SMILES notation for 4-bromooxy-2-hydroxy-3,6-dimethylbenzoic acid?
The canonical SMILES for 4-bromooxy-2-hydroxy-3,6-dimethylbenzoic acid is Cc1cc(OBr)c(C)c(O)c1C(=O)O.
What is the InChIKey of 4-bromooxy-2-hydroxy-3,6-dimethylbenzoic acid?
The InChIKey is ZGGFMUJUASHJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4/c1-4-3-6(14-10)5(2)8(11)7(4)9(12)13/h3,11H,1-2H3,(H,12,13).
What are the key properties of 4-bromooxy-2-hydroxy-3,6-dimethylbenzoic acid?
4-bromooxy-2-hydroxy-3,6-dimethylbenzoic acid has a molecular weight of 261.07 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromooxy-2-hydroxy-3,6-dimethylbenzoic acid is sourced from PubChem (CID 177152774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).