methyl 2-bromo-3-hydroxy-5-methylbenzoate

C9H9BrO3 — CID 86112744

IUPACmethyl 2-bromo-3-hydroxy-5-methylbenzoate
SMILESCOC(=O)c1cc(C)cc(O)c1Br
InChIInChI=1S/C9H9BrO3/c1-5-3-6(9(12)13-2)8(10)7(11)4-5/h3-4,11H,1-2H3
InChIKeyFOZSRINXYXMJAO-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.25
Rot. Bonds1

About methyl 2-bromo-3-hydroxy-5-methylbenzoate

methyl 2-bromo-3-hydroxy-5-methylbenzoate (PubChem CID 86112744) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is methyl 2-bromo-3-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-hydroxy-5-methylbenzoate
PubChem CID86112744
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Namemethyl 2-bromo-3-hydroxy-5-methylbenzoate
SMILESCOC(=O)c1cc(C)cc(O)c1Br
InChIInChI=1S/C9H9BrO3/c1-5-3-6(9(12)13-2)8(10)7(11)4-5/h3-4,11H,1-2H3
InChIKeyFOZSRINXYXMJAO-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

methyl 2-hydroxy-3-[(2-hydroxy-3-methoxycarbonyl-5-methylphenyl)methyl]-5-methylbenzoate
CID 1211689
methyl 2,6-dibromo-3,5-dihydroxybenzoate
CID 2748027
methyl 2-bromo-5-methylbenzoate
CID 15110996
methyl 5-bromo-4-hydroxy-2-methylbenzoate
CID 131384435
methyl 4-bromo-2-hydroxy-5-methylbenzoate
CID 66611909
dimethyl 3,5-dimethylbenzene-1,2-dicarboxylate
CID 11499546
methyl 3-bromo-2-(ethylamino)-5-methylbenzoate
CID 18802802
methyl 1-bromo-4-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 71302068
ethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate
CID 176920388
methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate
CID 10858235
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497
methyl 2-hydroxy-4,6-dimethylbenzoate;methyl 2,4,6-trimethylbenzoate
CID 161420499

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-hydroxy-5-methylbenzoate?
The IUPAC name of methyl 2-bromo-3-hydroxy-5-methylbenzoate (CID 86112744) is methyl 2-bromo-3-hydroxy-5-methylbenzoate.
What is the SMILES notation for methyl 2-bromo-3-hydroxy-5-methylbenzoate?
The canonical SMILES for methyl 2-bromo-3-hydroxy-5-methylbenzoate is COC(=O)c1cc(C)cc(O)c1Br.
What is the InChIKey of methyl 2-bromo-3-hydroxy-5-methylbenzoate?
The InChIKey is FOZSRINXYXMJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-5-3-6(9(12)13-2)8(10)7(11)4-5/h3-4,11H,1-2H3.
What are the key properties of methyl 2-bromo-3-hydroxy-5-methylbenzoate?
methyl 2-bromo-3-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 2-bromo-3-hydroxy-5-methylbenzoate is sourced from PubChem (CID 86112744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).