methoxymethyl 3-(2-bromoethyl)benzoate

C11H13BrO3 — CID 174378461

IUPACmethoxymethyl 3-(2-bromoethyl)benzoate
SMILESCOCOC(=O)c1cccc(CCBr)c1
InChIInChI=1S/C11H13BrO3/c1-14-8-15-11(13)10-4-2-3-9(7-10)5-6-12/h2-4,7H,5-6,8H2,1H3
InChIKeyZFUKMQPBJHJWMJ-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.38
Rot. Bonds5

About methoxymethyl 3-(2-bromoethyl)benzoate

methoxymethyl 3-(2-bromoethyl)benzoate (PubChem CID 174378461) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is methoxymethyl 3-(2-bromoethyl)benzoate.

Molecular Properties

Compound Namemethoxymethyl 3-(2-bromoethyl)benzoate
PubChem CID174378461
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Namemethoxymethyl 3-(2-bromoethyl)benzoate
SMILESCOCOC(=O)c1cccc(CCBr)c1
InChIInChI=1S/C11H13BrO3/c1-14-8-15-11(13)10-4-2-3-9(7-10)5-6-12/h2-4,7H,5-6,8H2,1H3
InChIKeyZFUKMQPBJHJWMJ-UHFFFAOYSA-N
XLogP2.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methoxymethyl 3-(2-bromoethyl)benzoate 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

methoxymethyl 3-(2-oxopropyl)benzoate
CID 89146440
bis[3-(2-bromoethyl)phenyl]methanone
CID 175893594
methyl 3-(2-aminoethyl)benzoate
CID 10511548
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-(aminomethyl)benzoate
CID 104563130
propyl 3-(methoxymethoxymethyl)benzoate
CID 174489069
methyl 3-propylbenzoate
CID 12861009
2-bromoethyl 3-(fluoromethyl)benzoate
CID 174485566
2-[3-(2-bromoethyl)phenyl]ethyl acetate
CID 174492765
2-oxopropyl 3-(methoxymethyl)benzoate
CID 55386027
propyl 3-(methoxymethyl)benzoate
CID 78846700
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935
benzyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 155731050

Frequently Asked Questions

What is the IUPAC name of methoxymethyl 3-(2-bromoethyl)benzoate?
The IUPAC name of methoxymethyl 3-(2-bromoethyl)benzoate (CID 174378461) is methoxymethyl 3-(2-bromoethyl)benzoate.
What is the SMILES notation for methoxymethyl 3-(2-bromoethyl)benzoate?
The canonical SMILES for methoxymethyl 3-(2-bromoethyl)benzoate is COCOC(=O)c1cccc(CCBr)c1.
What is the InChIKey of methoxymethyl 3-(2-bromoethyl)benzoate?
The InChIKey is ZFUKMQPBJHJWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-14-8-15-11(13)10-4-2-3-9(7-10)5-6-12/h2-4,7H,5-6,8H2,1H3.
What are the key properties of methoxymethyl 3-(2-bromoethyl)benzoate?
methoxymethyl 3-(2-bromoethyl)benzoate has a molecular weight of 273.13 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methoxymethyl 3-(2-bromoethyl)benzoate is sourced from PubChem (CID 174378461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).