methyl 3-bromo-5-[chloromethyl(dimethyl)silyl]benzoate

C11H14BrClO2Si — CID 102412519

IUPACmethyl 3-bromo-5-[chloromethyl(dimethyl)silyl]benzoate
SMILESCOC(=O)c1cc(Br)cc([Si](C)(C)CCl)c1
InChIInChI=1S/C11H14BrClO2Si/c1-15-11(14)8-4-9(12)6-10(5-8)16(2,3)7-13/h4-6H,7H2,1-3H3
InChIKeyIGTCUZFWJUNMNN-UHFFFAOYSA-N
MW321.67 g/mol
LogP2.93
Rot. Bonds3

About methyl 3-bromo-5-[chloromethyl(dimethyl)silyl]benzoate

methyl 3-bromo-5-[chloromethyl(dimethyl)silyl]benzoate (PubChem CID 102412519) has the molecular formula C11H14BrClO2Si and a molecular weight of 321.67 g/mol. Its IUPAC name is methyl 3-bromo-5-[chloromethyl(dimethyl)silyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-[chloromethyl(dimethyl)silyl]benzoate
PubChem CID102412519
Molecular FormulaC11H14BrClO2Si
Molecular Weight321.67 g/mol
Exact Mass319.96
IUPAC Namemethyl 3-bromo-5-[chloromethyl(dimethyl)silyl]benzoate
SMILESCOC(=O)c1cc(Br)cc([Si](C)(C)CCl)c1
InChIInChI=1S/C11H14BrClO2Si/c1-15-11(14)8-4-9(12)6-10(5-8)16(2,3)7-13/h4-6H,7H2,1-3H3
InChIKeyIGTCUZFWJUNMNN-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.67
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 3-bromo-5-[chloromethyl(dimethyl)silyl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-[chloromethyl(dimethyl)silyl]benzoate?
The IUPAC name of methyl 3-bromo-5-[chloromethyl(dimethyl)silyl]benzoate (CID 102412519) is methyl 3-bromo-5-[chloromethyl(dimethyl)silyl]benzoate.
What is the SMILES notation for methyl 3-bromo-5-[chloromethyl(dimethyl)silyl]benzoate?
The canonical SMILES for methyl 3-bromo-5-[chloromethyl(dimethyl)silyl]benzoate is COC(=O)c1cc(Br)cc([Si](C)(C)CCl)c1.
What is the InChIKey of methyl 3-bromo-5-[chloromethyl(dimethyl)silyl]benzoate?
The InChIKey is IGTCUZFWJUNMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClO2Si/c1-15-11(14)8-4-9(12)6-10(5-8)16(2,3)7-13/h4-6H,7H2,1-3H3.
What are the key properties of methyl 3-bromo-5-[chloromethyl(dimethyl)silyl]benzoate?
methyl 3-bromo-5-[chloromethyl(dimethyl)silyl]benzoate has a molecular weight of 321.67 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-[chloromethyl(dimethyl)silyl]benzoate is sourced from PubChem (CID 102412519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).