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

C11H13BrO4 — CID 121224482

IUPACmethyl 3-bromo-2,6-dimethoxy-4-methylbenzoate
SMILESCOC(=O)c1c(OC)cc(C)c(Br)c1OC
InChIInChI=1S/C11H13BrO4/c1-6-5-7(14-2)8(11(13)16-4)10(15-3)9(6)12/h5H,1-4H3
InChIKeyXBZXKCSUUNLUOW-UHFFFAOYSA-N
MW289.12 g/mol
LogP2.56
Rot. Bonds3

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

methyl 3-bromo-2,6-dimethoxy-4-methylbenzoate (PubChem CID 121224482) has the molecular formula C11H13BrO4 and a molecular weight of 289.12 g/mol. Its IUPAC name is methyl 3-bromo-2,6-dimethoxy-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2,6-dimethoxy-4-methylbenzoate
PubChem CID121224482
Molecular FormulaC11H13BrO4
Molecular Weight289.12 g/mol
Exact Mass288.00
IUPAC Namemethyl 3-bromo-2,6-dimethoxy-4-methylbenzoate
SMILESCOC(=O)c1c(OC)cc(C)c(Br)c1OC
InChIInChI=1S/C11H13BrO4/c1-6-5-7(14-2)8(11(13)16-4)10(15-3)9(6)12/h5H,1-4H3
InChIKeyXBZXKCSUUNLUOW-UHFFFAOYSA-N
XLogP2.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.12
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,3,4-trimethoxy-6-methylbenzoate
CID 59466592
methyl 2-amino-6-bromo-5-methoxy-3-methylbenzoate
CID 151904268
methyl 3,4,6-trimethoxy-2-methylbenzoate
CID 14037919
methyl 2-bromo-6-methoxy-4-methylbenzoate
CID 131571663
3-bromo-6-methoxy-2,4-dimethylbenzoyl chloride
CID 50883161
methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate
CID 50883037
2-bromo-5,6-dimethoxy-3-methylphenol
CID 84705992
methyl 2,4-dibromo-3,5-dimethoxybenzoate
CID 165356918
methyl 2-amino-6-bromo-3,5-dimethylbenzoate
CID 102741946
methyl 2,6-difluoro-3-methoxy-5-methylbenzoate
CID 90163848
methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate
CID 57495652
2-bromo-1,5,8-trimethoxy-3-methylnaphthalene
CID 15362269

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2,6-dimethoxy-4-methylbenzoate?
The IUPAC name of methyl 3-bromo-2,6-dimethoxy-4-methylbenzoate (CID 121224482) is methyl 3-bromo-2,6-dimethoxy-4-methylbenzoate.
What is the SMILES notation for methyl 3-bromo-2,6-dimethoxy-4-methylbenzoate?
The canonical SMILES for methyl 3-bromo-2,6-dimethoxy-4-methylbenzoate is COC(=O)c1c(OC)cc(C)c(Br)c1OC.
What is the InChIKey of methyl 3-bromo-2,6-dimethoxy-4-methylbenzoate?
The InChIKey is XBZXKCSUUNLUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-6-5-7(14-2)8(11(13)16-4)10(15-3)9(6)12/h5H,1-4H3.
What are the key properties of methyl 3-bromo-2,6-dimethoxy-4-methylbenzoate?
methyl 3-bromo-2,6-dimethoxy-4-methylbenzoate has a molecular weight of 289.12 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2,6-dimethoxy-4-methylbenzoate is sourced from PubChem (CID 121224482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).