ethyl 2-(bromomethyl)-4-methoxybenzoate

C11H13BrO3 — CID 10333471

IUPACethyl 2-(bromomethyl)-4-methoxybenzoate
SMILESCCOC(=O)c1ccc(OC)cc1CBr
InChIInChI=1S/C11H13BrO3/c1-3-15-11(13)10-5-4-9(14-2)6-8(10)7-12/h4-6H,3,7H2,1-2H3
InChIKeyNTRWNKUDEDMRBR-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.77
Rot. Bonds4

About ethyl 2-(bromomethyl)-4-methoxybenzoate

ethyl 2-(bromomethyl)-4-methoxybenzoate (PubChem CID 10333471) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is ethyl 2-(bromomethyl)-4-methoxybenzoate.

Molecular Properties

Compound Nameethyl 2-(bromomethyl)-4-methoxybenzoate
PubChem CID10333471
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Nameethyl 2-(bromomethyl)-4-methoxybenzoate
SMILESCCOC(=O)c1ccc(OC)cc1CBr
InChIInChI=1S/C11H13BrO3/c1-3-15-11(13)10-5-4-9(14-2)6-8(10)7-12/h4-6H,3,7H2,1-2H3
InChIKeyNTRWNKUDEDMRBR-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'}

Analyze ethyl 2-(bromomethyl)-4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-bromo-4-methoxybenzoate
CID 46311272
ethyl 3-(bromomethyl)-2-fluoro-5-methoxybenzoate
CID 130056344
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533
ethyl 5-methoxy-2-(2-oxopropyl)benzoate
CID 134645022
ethyl 2-(bromomethyl)-4-(3-ethoxy-3-oxopropyl)benzoate
CID 134649746
ethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate
CID 130132937
ethyl 2-[4-methoxy-2-(methoxymethyl)phenyl]-2-oxoacetate
CID 117383431
ethyl 3-(bromomethyl)-5-fluoro-2-methoxybenzoate
CID 171017441
ethyl 2-bromo-4-(4-methoxyphenyl)sulfanylbenzoate
CID 91879101
ethyl 2-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-hydroxybenzoate
CID 67110496

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(bromomethyl)-4-methoxybenzoate?
The IUPAC name of ethyl 2-(bromomethyl)-4-methoxybenzoate (CID 10333471) is ethyl 2-(bromomethyl)-4-methoxybenzoate.
What is the SMILES notation for ethyl 2-(bromomethyl)-4-methoxybenzoate?
The canonical SMILES for ethyl 2-(bromomethyl)-4-methoxybenzoate is CCOC(=O)c1ccc(OC)cc1CBr.
What is the InChIKey of ethyl 2-(bromomethyl)-4-methoxybenzoate?
The InChIKey is NTRWNKUDEDMRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-3-15-11(13)10-5-4-9(14-2)6-8(10)7-12/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-(bromomethyl)-4-methoxybenzoate?
ethyl 2-(bromomethyl)-4-methoxybenzoate 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 2-(bromomethyl)-4-methoxybenzoate is sourced from PubChem (CID 10333471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).