methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate

C11H12Br2O3 — CID 146456843

IUPACmethyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate
SMILESCCOc1c(Br)cc(CBr)cc1C(=O)OC
InChIInChI=1S/C11H12Br2O3/c1-3-16-10-8(11(14)15-2)4-7(6-12)5-9(10)13/h4-5H,3,6H2,1-2H3
InChIKeyFKSJMSVOYFILHZ-UHFFFAOYSA-N
MW352.02 g/mol
LogP3.53
Rot. Bonds4

About methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate

methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate (PubChem CID 146456843) has the molecular formula C11H12Br2O3 and a molecular weight of 352.02 g/mol. Its IUPAC name is methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate
PubChem CID146456843
Molecular FormulaC11H12Br2O3
Molecular Weight352.02 g/mol
Exact Mass349.92
IUPAC Namemethyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate
SMILESCCOc1c(Br)cc(CBr)cc1C(=O)OC
InChIInChI=1S/C11H12Br2O3/c1-3-16-10-8(11(14)15-2)4-7(6-12)5-9(10)13/h4-5H,3,6H2,1-2H3
InChIKeyFKSJMSVOYFILHZ-UHFFFAOYSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.02
LogP ≤ 53.53
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

methyl 3-bromo-2,5-bis(bromomethyl)benzoate
CID 170075524
1-bromo-5-(bromomethyl)-2,3-diethoxybenzene
CID 43627282
methyl 2-bromo-5-ethoxy-4-methylbenzoate
CID 175048680
methyl 2-ethoxy-3,5-dihydroxybenzoate
CID 141013441
ethyl 3-bromo-5-chloro-2-ethoxybenzoate
CID 50880228
methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate
CID 171018325
methyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate
CID 171013994
methyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate
CID 164606411
methyl 3-bromo-5-ethoxy-2-hydroxybenzoate
CID 90416815
methyl 5-(bromomethyl)-2-chloro-3-methylbenzoate
CID 154726961
methyl 3-bromo-5-(chloromethyl)-2-(difluoromethoxy)benzoate
CID 171024106
1-[3-bromo-2-(2-bromoethoxy)-5-ethylphenyl]ethanone
CID 143948636

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate?
The IUPAC name of methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate (CID 146456843) is methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate.
What is the SMILES notation for methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate?
The canonical SMILES for methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate is CCOc1c(Br)cc(CBr)cc1C(=O)OC.
What is the InChIKey of methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate?
The InChIKey is FKSJMSVOYFILHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O3/c1-3-16-10-8(11(14)15-2)4-7(6-12)5-9(10)13/h4-5H,3,6H2,1-2H3.
What are the key properties of methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate?
methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate has a molecular weight of 352.02 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-(bromomethyl)-2-ethoxybenzoate is sourced from PubChem (CID 146456843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).