methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate

C11H13BrO3 — CID 50883037

IUPACmethyl 5-bromo-2-methoxy-3,6-dimethylbenzoate
SMILESCOC(=O)c1c(C)c(Br)cc(C)c1OC
InChIInChI=1S/C11H13BrO3/c1-6-5-8(12)7(2)9(10(6)14-3)11(13)15-4/h5H,1-4H3
InChIKeyRDJAAKMDNSFMMF-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.86
Rot. Bonds2

About methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate

methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate (PubChem CID 50883037) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-methoxy-3,6-dimethylbenzoate
PubChem CID50883037
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Namemethyl 5-bromo-2-methoxy-3,6-dimethylbenzoate
SMILESCOC(=O)c1c(C)c(Br)cc(C)c1OC
InChIInChI=1S/C11H13BrO3/c1-6-5-8(12)7(2)9(10(6)14-3)11(13)15-4/h5H,1-4H3
InChIKeyRDJAAKMDNSFMMF-UHFFFAOYSA-N
XLogP2.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-2-methoxy-3,6-dimethylphenyl)-(3,5-dibromophenyl)methanone
CID 107979689
methyl 3,5-dibromo-2-[tert-butyl(dimethyl)silyl]oxy-6-methylbenzoate
CID 177175663
methyl 3-bromo-2,6-dimethoxy-4-methylbenzoate
CID 121224482
methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate
CID 57495652
(5-bromo-2-methoxy-3,6-dimethylphenyl)-(5-chlorofuran-2-yl)methanone
CID 106683887
trimethyl 2-methoxy-4-methylbenzene-1,3,5-tricarboxylate
CID 173058524
2-amino-1-(4-bromo-2-methoxy-3,6-dimethylphenyl)ethanone
CID 82625822
methyl 3,4,6-trimethoxy-2-methylbenzoate
CID 14037919
1-(2-bromo-6-methoxy-3,5-dimethylphenyl)ethanone
CID 84709029
methyl 2,3,4-trimethoxy-6-methylbenzoate
CID 59466592
3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid
CID 84814002
methyl 3-bromo-2,5-dichloro-6-methoxybenzoate
CID 118562173

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate?
The IUPAC name of methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate (CID 50883037) is methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate.
What is the SMILES notation for methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate?
The canonical SMILES for methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate is COC(=O)c1c(C)c(Br)cc(C)c1OC.
What is the InChIKey of methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate?
The InChIKey is RDJAAKMDNSFMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-6-5-8(12)7(2)9(10(6)14-3)11(13)15-4/h5H,1-4H3.
What are the key properties of methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate?
methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate has a molecular weight of 273.13 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate is sourced from PubChem (CID 50883037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).