ethyl 5-(2-bromoethyl)-2-methylbenzoate

C12H15BrO2 — CID 19688473

IUPACethyl 5-(2-bromoethyl)-2-methylbenzoate
SMILESCCOC(=O)c1cc(CCBr)ccc1C
InChIInChI=1S/C12H15BrO2/c1-3-15-12(14)11-8-10(6-7-13)5-4-9(11)2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyXYWJLNJVKQNPDV-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.11
Rot. Bonds4

About ethyl 5-(2-bromoethyl)-2-methylbenzoate

ethyl 5-(2-bromoethyl)-2-methylbenzoate (PubChem CID 19688473) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is ethyl 5-(2-bromoethyl)-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 5-(2-bromoethyl)-2-methylbenzoate
PubChem CID19688473
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Nameethyl 5-(2-bromoethyl)-2-methylbenzoate
SMILESCCOC(=O)c1cc(CCBr)ccc1C
InChIInChI=1S/C12H15BrO2/c1-3-15-12(14)11-8-10(6-7-13)5-4-9(11)2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyXYWJLNJVKQNPDV-UHFFFAOYSA-N
XLogP3.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxycarbonyl-4-methylphenyl)propanoic acid
CID 134633483
ethyl 4-(2-bromoethyl)-2-chlorobenzoate
CID 174282952
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 5-(3-bromopropyl)-2-formylbenzoate
CID 134642883
ethyl 4-(bromomethyl)-2-methylbenzoate
CID 21257185
ethyl 4-(3-bromopropyl)-2-chlorobenzoate
CID 134645155
ethyl 2-bromo-5-(bromomethyl)benzoate
CID 70701035
bromo 4-(2-bromoethyl)-2-methylbenzoate
CID 174619261
methyl 5-(bromomethyl)-2-methylbenzoate
CID 86212244
ethyl 2-bromo-5-ethylbenzoate
CID 91882232
ethyl 5-(3-bromopropyl)-2-(cyanomethyl)benzoate
CID 134641844
3-(4-bromo-3-ethoxycarbonylphenyl)propanoic acid
CID 134631967

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-bromoethyl)-2-methylbenzoate?
The IUPAC name of ethyl 5-(2-bromoethyl)-2-methylbenzoate (CID 19688473) is ethyl 5-(2-bromoethyl)-2-methylbenzoate.
What is the SMILES notation for ethyl 5-(2-bromoethyl)-2-methylbenzoate?
The canonical SMILES for ethyl 5-(2-bromoethyl)-2-methylbenzoate is CCOC(=O)c1cc(CCBr)ccc1C.
What is the InChIKey of ethyl 5-(2-bromoethyl)-2-methylbenzoate?
The InChIKey is XYWJLNJVKQNPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-3-15-12(14)11-8-10(6-7-13)5-4-9(11)2/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of ethyl 5-(2-bromoethyl)-2-methylbenzoate?
ethyl 5-(2-bromoethyl)-2-methylbenzoate has a molecular weight of 271.15 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-bromoethyl)-2-methylbenzoate is sourced from PubChem (CID 19688473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).