methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate

C9H9BrO4 — CID 10858235

IUPACmethyl 3-bromo-2,4-dihydroxy-6-methylbenzoate
SMILESCOC(=O)c1c(C)cc(O)c(Br)c1O
InChIInChI=1S/C9H9BrO4/c1-4-3-5(11)7(10)8(12)6(4)9(13)14-2/h3,11-12H,1-2H3
InChIKeyAIDFJAHUOMHRHV-UHFFFAOYSA-N
MW261.07 g/mol
LogP1.96
Rot. Bonds1

About methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate

methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate (PubChem CID 10858235) has the molecular formula C9H9BrO4 and a molecular weight of 261.07 g/mol. Its IUPAC name is methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2,4-dihydroxy-6-methylbenzoate
PubChem CID10858235
Molecular FormulaC9H9BrO4
Molecular Weight261.07 g/mol
Exact Mass259.97
IUPAC Namemethyl 3-bromo-2,4-dihydroxy-6-methylbenzoate
SMILESCOC(=O)c1c(C)cc(O)c(Br)c1O
InChIInChI=1S/C9H9BrO4/c1-4-3-5(11)7(10)8(12)6(4)9(13)14-2/h3,11-12H,1-2H3
InChIKeyAIDFJAHUOMHRHV-UHFFFAOYSA-N
XLogP1.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,6-dibromo-3,5-dihydroxybenzoate
CID 2748027
(3-hydroxy-4-methoxycarbonyl-5-methylphenyl) 2,4-dihydroxy-3,6-dimethylbenzoate
CID 10593660
methyl 2-hydroxy-4,6-dimethylbenzoate;methyl 2,4,6-trimethylbenzoate
CID 161420499
methyl 2-bromo-3-hydroxy-5-methylbenzoate
CID 86112744
methyl 5-bromo-4-hydroxy-2-methylbenzoate
CID 131384435
dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate
CID 164920115
methyl 2-amino-6-bromo-3,5-dimethylbenzoate
CID 102741946
methyl 4-bromo-2-ethyl-6-methylbenzoate
CID 130064455
methyl 3-bromo-2,6-dimethoxy-4-methylbenzoate
CID 121224482
methyl 2-bromo-3,5-dihydroxy-6-phenylbenzoate
CID 23147058
dimethyl 3-hydroxy-6-methylbenzene-1,2-dicarboxylate
CID 14671429
methyl 6-hydroxy-3,4-dimethyl-2-methylsulfanylbenzoate
CID 102436913

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate?
The IUPAC name of methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate (CID 10858235) is methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate.
What is the SMILES notation for methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate?
The canonical SMILES for methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate is COC(=O)c1c(C)cc(O)c(Br)c1O.
What is the InChIKey of methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate?
The InChIKey is AIDFJAHUOMHRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4/c1-4-3-5(11)7(10)8(12)6(4)9(13)14-2/h3,11-12H,1-2H3.
What are the key properties of methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate?
methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate has a molecular weight of 261.07 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate is sourced from PubChem (CID 10858235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).