methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate

C11H13BrO3 — CID 57495652

IUPACmethyl 2-bromo-4-methoxy-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(OC)c(C)c1Br
InChIInChI=1S/C11H13BrO3/c1-6-5-8(11(13)15-4)9(12)7(2)10(6)14-3/h5H,1-4H3
InChIKeyHDJVYUONIAAPTR-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.86
Rot. Bonds2

About methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate

methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate (PubChem CID 57495652) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-methoxy-3,5-dimethylbenzoate
PubChem CID57495652
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Namemethyl 2-bromo-4-methoxy-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(OC)c(C)c1Br
InChIInChI=1S/C11H13BrO3/c1-6-5-8(11(13)15-4)9(12)7(2)10(6)14-3/h5H,1-4H3
InChIKeyHDJVYUONIAAPTR-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

methyl 2,4-dibromo-3,5-dimethoxybenzoate
CID 165356918
dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate
CID 164920115
methyl 4-amino-3-methoxy-2,5-dimethylbenzoate
CID 84780550
methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate
CID 50883037
3-bromo-2-methoxy-4,5-dimethylbenzoic acid
CID 50882990
1-(4-bromo-2-methoxy-3,5-dimethylphenyl)-2-(methylamino)ethanone
CID 117460894
4-methoxy-2,3,5-trimethylbenzoyl chloride
CID 116924645
methyl 4-bromo-5-[(2-bromo-3,4-dimethoxy-5-methoxycarbonylphenyl)methyl]-2,3-dimethoxybenzoate
CID 132564114
3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84806657
methyl 3-bromo-2,6-dimethoxy-4-methylbenzoate
CID 121224482
2-(4-methoxy-2,3,5-trimethylphenyl)-2-oxoacetic acid
CID 82286864
methyl 2-bromo-3-hydroxy-5-methylbenzoate
CID 86112744

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate?
The IUPAC name of methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate (CID 57495652) is methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate.
What is the SMILES notation for methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate?
The canonical SMILES for methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate is COC(=O)c1cc(C)c(OC)c(C)c1Br.
What is the InChIKey of methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate?
The InChIKey is HDJVYUONIAAPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-6-5-8(11(13)15-4)9(12)7(2)10(6)14-3/h5H,1-4H3.
What are the key properties of methyl 2-bromo-4-methoxy-3,5-dimethylbenzoate?
methyl 2-bromo-4-methoxy-3,5-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 2-bromo-4-methoxy-3,5-dimethylbenzoate is sourced from PubChem (CID 57495652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).