methyl 2-(bromomethyl)-5-ethoxybenzoate

C11H13BrO3 — CID 86723822

IUPACmethyl 2-(bromomethyl)-5-ethoxybenzoate
SMILESCCOc1ccc(CBr)c(C(=O)OC)c1
InChIInChI=1S/C11H13BrO3/c1-3-15-9-5-4-8(7-12)10(6-9)11(13)14-2/h4-6H,3,7H2,1-2H3
InChIKeyUTCDKPYMWKHDPM-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.77
Rot. Bonds4

About methyl 2-(bromomethyl)-5-ethoxybenzoate

methyl 2-(bromomethyl)-5-ethoxybenzoate (PubChem CID 86723822) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-5-ethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-5-ethoxybenzoate
PubChem CID86723822
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Namemethyl 2-(bromomethyl)-5-ethoxybenzoate
SMILESCCOc1ccc(CBr)c(C(=O)OC)c1
InChIInChI=1S/C11H13BrO3/c1-3-15-9-5-4-8(7-12)10(6-9)11(13)14-2/h4-6H,3,7H2,1-2H3
InChIKeyUTCDKPYMWKHDPM-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
methyl 2-(bromomethyl)-5-hydroxybenzoate
CID 70312474
methyl 2-ethyl-5-methoxybenzoate
CID 89096132
methyl 2-(bromomethyl)-5-(2-cyanopropan-2-yloxy)benzoate
CID 162746228
methyl 2-ethenyl-5-ethoxybenzoate
CID 45094065
methyl 3-bromo-5-ethoxy-2-hydroxybenzoate
CID 90416815
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl 5-ethoxy-2-(2-methylprop-2-enoxy)benzoate
CID 58566599
methyl 2-(bromomethyl)-4-prop-2-ynoxybenzoate
CID 156508031
methyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
CID 134648669
ethyl 5-(bromomethoxy)-2-(2-ethoxy-2-oxoethyl)benzoate
CID 54147311

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-5-ethoxybenzoate?
The IUPAC name of methyl 2-(bromomethyl)-5-ethoxybenzoate (CID 86723822) is methyl 2-(bromomethyl)-5-ethoxybenzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-5-ethoxybenzoate?
The canonical SMILES for methyl 2-(bromomethyl)-5-ethoxybenzoate is CCOc1ccc(CBr)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-(bromomethyl)-5-ethoxybenzoate?
The InChIKey is UTCDKPYMWKHDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-3-15-9-5-4-8(7-12)10(6-9)11(13)14-2/h4-6H,3,7H2,1-2H3.
What are the key properties of methyl 2-(bromomethyl)-5-ethoxybenzoate?
methyl 2-(bromomethyl)-5-ethoxybenzoate 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 methyl 2-(bromomethyl)-5-ethoxybenzoate is sourced from PubChem (CID 86723822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).