3-bromo-6-chlorooxy-2-hydroxy-4-methylbenzoic acid

C8H6BrClO4 — CID 88808790

IUPAC3-bromo-6-chlorooxy-2-hydroxy-4-methylbenzoic acid
SMILESCc1cc(OCl)c(C(=O)O)c(O)c1Br
InChIInChI=1S/C8H6BrClO4/c1-3-2-4(14-10)5(8(12)13)7(11)6(3)9/h2,11H,1H3,(H,12,13)
InChIKeyHHHXMJLYILJSAI-UHFFFAOYSA-N
MW281.49 g/mol
LogP2.69
Rot. Bonds2

About 3-bromo-6-chlorooxy-2-hydroxy-4-methylbenzoic acid

3-bromo-6-chlorooxy-2-hydroxy-4-methylbenzoic acid (PubChem CID 88808790) has the molecular formula C8H6BrClO4 and a molecular weight of 281.49 g/mol. Its IUPAC name is 3-bromo-6-chlorooxy-2-hydroxy-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-6-chlorooxy-2-hydroxy-4-methylbenzoic acid
PubChem CID88808790
Molecular FormulaC8H6BrClO4
Molecular Weight281.49 g/mol
Exact Mass279.91
IUPAC Name3-bromo-6-chlorooxy-2-hydroxy-4-methylbenzoic acid
SMILESCc1cc(OCl)c(C(=O)O)c(O)c1Br
InChIInChI=1S/C8H6BrClO4/c1-3-2-4(14-10)5(8(12)13)7(11)6(3)9/h2,11H,1H3,(H,12,13)
InChIKeyHHHXMJLYILJSAI-UHFFFAOYSA-N
XLogP2.69
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-Bromo-2,4-dihydroxybenzoic acid
CID 81814
2,6-Dihydroxy-4-methylbenzoic Acid
CID 68074
3,5-Dibromo-2,6-dihydroxybenzoic acid
CID 97291
5-Bromo-2,4-dihydroxybenzoic acid monohydrate
CID 16211702
3,5-Dibromo-2,4-dihydroxybenzoic acid
CID 3379773
gamma-Resorcylic acid, 3,5-dibromo-4-methyl-
CID 201793
gamma-Resorcylic acid, 4-benzyl-3,5-dibromo-
CID 3024851
5-Bromo-2-hydroxy-4-methylbenzoic acid
CID 243934
3-Bromo-6-hydroxy-2-methylbenzoic acid
CID 11053451
5-Bromo-2-methoxy-4-methylbenzoic acid
CID 18687393
5-Bromo-4-[(2-bromo-4-carboxy-5-hydroxy-phenyl)methyl]-2-hydroxy-benzoic acid
CID 468201
3-Bromo-4-[(2-bromo-4-carboxy-3-hydroxy-phenyl)methyl]-2-hydroxy-benzoic acid
CID 468204

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-chlorooxy-2-hydroxy-4-methylbenzoic acid?
The IUPAC name of 3-bromo-6-chlorooxy-2-hydroxy-4-methylbenzoic acid (CID 88808790) is 3-bromo-6-chlorooxy-2-hydroxy-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-6-chlorooxy-2-hydroxy-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-6-chlorooxy-2-hydroxy-4-methylbenzoic acid is Cc1cc(OCl)c(C(=O)O)c(O)c1Br.
What is the InChIKey of 3-bromo-6-chlorooxy-2-hydroxy-4-methylbenzoic acid?
The InChIKey is HHHXMJLYILJSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO4/c1-3-2-4(14-10)5(8(12)13)7(11)6(3)9/h2,11H,1H3,(H,12,13).
What are the key properties of 3-bromo-6-chlorooxy-2-hydroxy-4-methylbenzoic acid?
3-bromo-6-chlorooxy-2-hydroxy-4-methylbenzoic acid has a molecular weight of 281.49 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-chlorooxy-2-hydroxy-4-methylbenzoic acid is sourced from PubChem (CID 88808790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).