ethyl 3-bromo-4-(methoxymethyl)benzoate

C11H13BrO3 — CID 81430155

IUPACethyl 3-bromo-4-(methoxymethyl)benzoate
SMILESCCOC(=O)c1ccc(COC)c(Br)c1
InChIInChI=1S/C11H13BrO3/c1-3-15-11(13)8-4-5-9(7-14-2)10(12)6-8/h4-6H,3,7H2,1-2H3
InChIKeyCKTFYLJPDHQEJY-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.77
Rot. Bonds4

About ethyl 3-bromo-4-(methoxymethyl)benzoate

ethyl 3-bromo-4-(methoxymethyl)benzoate (PubChem CID 81430155) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is ethyl 3-bromo-4-(methoxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(methoxymethyl)benzoate
PubChem CID81430155
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Nameethyl 3-bromo-4-(methoxymethyl)benzoate
SMILESCCOC(=O)c1ccc(COC)c(Br)c1
InChIInChI=1S/C11H13BrO3/c1-3-15-11(13)8-4-5-9(7-14-2)10(12)6-8/h4-6H,3,7H2,1-2H3
InChIKeyCKTFYLJPDHQEJY-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-bromo-4-(2-oxopropyl)benzoate
CID 134632847
ethyl 3-bromo-4-(3-chloropropyl)benzoate
CID 134632858
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
ethyl 4-acetyl-3-bromobenzoate
CID 70257309
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661
methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
ethyl 4-bromo-2-(methoxymethyl)benzoate
CID 141482166
methyl 3-bromo-4-[(2-methylpropan-2-yl)oxymethyl]benzoate
CID 102765427
methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 102766596
ethyl 3-bromo-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 174549287
ethyl 2-(4-acetyl-2-bromophenyl)acetate
CID 121231889
ethyl 4-bromo-3-hydrazinylbenzoate
CID 131028367

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(methoxymethyl)benzoate?
The IUPAC name of ethyl 3-bromo-4-(methoxymethyl)benzoate (CID 81430155) is ethyl 3-bromo-4-(methoxymethyl)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(methoxymethyl)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(methoxymethyl)benzoate is CCOC(=O)c1ccc(COC)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(methoxymethyl)benzoate?
The InChIKey is CKTFYLJPDHQEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-3-15-11(13)8-4-5-9(7-14-2)10(12)6-8/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 3-bromo-4-(methoxymethyl)benzoate?
ethyl 3-bromo-4-(methoxymethyl)benzoate has a molecular weight of 273.13 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(methoxymethyl)benzoate is sourced from PubChem (CID 81430155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).