methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate

C11H13BrO3 — CID 141482176

IUPACmethyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate
SMILESCOCc1cc(Br)ccc1CC(=O)OC
InChIInChI=1S/C11H13BrO3/c1-14-7-9-5-10(12)4-3-8(9)6-11(13)15-2/h3-5H,6-7H2,1-2H3
InChIKeyJLDMWDBUXJRYAX-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.31
Rot. Bonds4

About methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate

methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate (PubChem CID 141482176) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate
PubChem CID141482176
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Namemethyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate
SMILESCOCc1cc(Br)ccc1CC(=O)OC
InChIInChI=1S/C11H13BrO3/c1-14-7-9-5-10(12)4-3-8(9)6-11(13)15-2/h3-5H,6-7H2,1-2H3
InChIKeyJLDMWDBUXJRYAX-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(4-bromo-2-iodophenyl)acetate
CID 86241402
2-[5-bromo-2-(methoxymethyl)phenyl]ethanol
CID 117364057
[5-bromo-2-(2-methoxy-2-oxoethyl)phenyl]-oxidoazanium
CID 140906476
methyl 2-[4-hydroxy-2-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356355
methyl 2-[4-bromo-3-(methoxymethyl)phenyl]acetate
CID 163292027
methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473827
methyl 2-[4-bromo-2-(1-chloro-2-oxopropyl)phenyl]acetate
CID 134635199
ethyl 4-bromo-2-(methoxymethyl)benzoate
CID 141482166
methyl 2-[(2-amino-4-bromophenyl)methylsulfanyl]acetate
CID 114381769
methyl 3-(4-bromo-2-hydroxyphenyl)propanoate
CID 154733783
methyl 2-(6-bromo-2-oxo-1H-quinolin-4-yl)acetate
CID 165461365
2-[4-bromo-2-(methoxymethyl)phenyl]propan-2-ol
CID 117400978

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate?
The IUPAC name of methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate (CID 141482176) is methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate is COCc1cc(Br)ccc1CC(=O)OC.
What is the InChIKey of methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate?
The InChIKey is JLDMWDBUXJRYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-14-7-9-5-10(12)4-3-8(9)6-11(13)15-2/h3-5H,6-7H2,1-2H3.
What are the key properties of methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate?
methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate has a molecular weight of 273.13 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-2-(methoxymethyl)phenyl]acetate is sourced from PubChem (CID 141482176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).