methyl 2-bromo-5-ethoxy-4-methylbenzoate

C11H13BrO3 — CID 175048680

IUPACmethyl 2-bromo-5-ethoxy-4-methylbenzoate
SMILESCCOc1cc(C(=O)OC)c(Br)cc1C
InChIInChI=1S/C11H13BrO3/c1-4-15-10-6-8(11(13)14-3)9(12)5-7(10)2/h5-6H,4H2,1-3H3
InChIKeyUDDQYJFJTHBHIM-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.94
Rot. Bonds3

About methyl 2-bromo-5-ethoxy-4-methylbenzoate

methyl 2-bromo-5-ethoxy-4-methylbenzoate (PubChem CID 175048680) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is methyl 2-bromo-5-ethoxy-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-5-ethoxy-4-methylbenzoate
PubChem CID175048680
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Namemethyl 2-bromo-5-ethoxy-4-methylbenzoate
SMILESCCOc1cc(C(=O)OC)c(Br)cc1C
InChIInChI=1S/C11H13BrO3/c1-4-15-10-6-8(11(13)14-3)9(12)5-7(10)2/h5-6H,4H2,1-3H3
InChIKeyUDDQYJFJTHBHIM-UHFFFAOYSA-N
XLogP2.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-bromo-5-butoxy-4-methylbenzoate
CID 170777712
methyl 2-bromo-4-methyl-5-phenylmethoxybenzoate
CID 170744490
ethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate
CID 58334561
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
methyl 2-ethoxy-5-iodo-4-methylbenzoate
CID 59224659
methyl 4-bromo-2-ethoxy-6-methylbenzoate
CID 133063068
methyl 2-bromo-4-methyl-5-sulfamoylbenzoate
CID 18937264
methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate
CID 146456843
2-bromo-5-butoxy-4-methylbenzoic acid
CID 170777725
ethane;methyl 2-bromo-4-hydroxy-5-methylbenzoate
CID 176920388
ethyl 4-ethoxy-2,5-dimethylbenzoate
CID 82552309
methyl 3-bromo-5-ethoxy-2-hydroxybenzoate
CID 90416815

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-ethoxy-4-methylbenzoate?
The IUPAC name of methyl 2-bromo-5-ethoxy-4-methylbenzoate (CID 175048680) is methyl 2-bromo-5-ethoxy-4-methylbenzoate.
What is the SMILES notation for methyl 2-bromo-5-ethoxy-4-methylbenzoate?
The canonical SMILES for methyl 2-bromo-5-ethoxy-4-methylbenzoate is CCOc1cc(C(=O)OC)c(Br)cc1C.
What is the InChIKey of methyl 2-bromo-5-ethoxy-4-methylbenzoate?
The InChIKey is UDDQYJFJTHBHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-4-15-10-6-8(11(13)14-3)9(12)5-7(10)2/h5-6H,4H2,1-3H3.
What are the key properties of methyl 2-bromo-5-ethoxy-4-methylbenzoate?
methyl 2-bromo-5-ethoxy-4-methylbenzoate has a molecular weight of 273.13 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-ethoxy-4-methylbenzoate is sourced from PubChem (CID 175048680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).