methyl 4-bromo-2-hydroxy-5-methylbenzoate

C9H9BrO3 — CID 66611909

IUPACmethyl 4-bromo-2-hydroxy-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(Br)cc1O
InChIInChI=1S/C9H9BrO3/c1-5-3-6(9(12)13-2)8(11)4-7(5)10/h3-4,11H,1-2H3
InChIKeyORTUQXZNGAVGGW-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.25
Rot. Bonds1

About methyl 4-bromo-2-hydroxy-5-methylbenzoate

methyl 4-bromo-2-hydroxy-5-methylbenzoate (PubChem CID 66611909) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is methyl 4-bromo-2-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-hydroxy-5-methylbenzoate
PubChem CID66611909
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Namemethyl 4-bromo-2-hydroxy-5-methylbenzoate
SMILESCOC(=O)c1cc(C)c(Br)cc1O
InChIInChI=1S/C9H9BrO3/c1-5-3-6(9(12)13-2)8(11)4-7(5)10/h3-4,11H,1-2H3
InChIKeyORTUQXZNGAVGGW-UHFFFAOYSA-N
XLogP2.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate
CID 176920388
methyl 4-bromo-5-fluoro-2-hydroxybenzoate
CID 66887268
methyl 5-bromo-4-hydroxy-2-methylbenzoate
CID 131384435
methyl 4-bromo-5-cyano-2-hydroxybenzoate
CID 121227807
methyl 5-bromo-4-methyl-2-nitrobenzoate
CID 131297350
methyl 2-bromo-3-hydroxy-5-methylbenzoate
CID 86112744
methyl 5-acetyl-4-hydroxy-2-methylbenzoate
CID 13227613
methyl 6-bromo-5-methyl-1H-indole-3-carboxylate
CID 130049639
4-bromo-2-methoxy-5-methylaniline;methyl 4-amino-5-methoxy-2-methylbenzoate
CID 165064498
methyl 2-bromo-4-methyl-5-sulfamoylbenzoate
CID 18937264
methyl 4-hydroxy-2-methyl-5-propanoylbenzoate
CID 13315616
dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate
CID 164920115

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-hydroxy-5-methylbenzoate?
The IUPAC name of methyl 4-bromo-2-hydroxy-5-methylbenzoate (CID 66611909) is methyl 4-bromo-2-hydroxy-5-methylbenzoate.
What is the SMILES notation for methyl 4-bromo-2-hydroxy-5-methylbenzoate?
The canonical SMILES for methyl 4-bromo-2-hydroxy-5-methylbenzoate is COC(=O)c1cc(C)c(Br)cc1O.
What is the InChIKey of methyl 4-bromo-2-hydroxy-5-methylbenzoate?
The InChIKey is ORTUQXZNGAVGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-5-3-6(9(12)13-2)8(11)4-7(5)10/h3-4,11H,1-2H3.
What are the key properties of methyl 4-bromo-2-hydroxy-5-methylbenzoate?
methyl 4-bromo-2-hydroxy-5-methylbenzoate has a molecular weight of 245.07 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 66611909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).