ethyl 2-[4-bromo-2-(bromomethyl)-6-methylphenyl]acetate

C12H14Br2O2 — CID 171006790

IUPACethyl 2-[4-bromo-2-(bromomethyl)-6-methylphenyl]acetate
SMILESCCOC(=O)Cc1c(C)cc(Br)cc1CBr
InChIInChI=1S/C12H14Br2O2/c1-3-16-12(15)6-11-8(2)4-10(14)5-9(11)7-13/h4-5H,3,6-7H2,1-2H3
InChIKeyHNNAVUXQLTZKFG-UHFFFAOYSA-N
MW350.05 g/mol
LogP3.76
Rot. Bonds4

About ethyl 2-[4-bromo-2-(bromomethyl)-6-methylphenyl]acetate

ethyl 2-[4-bromo-2-(bromomethyl)-6-methylphenyl]acetate (PubChem CID 171006790) has the molecular formula C12H14Br2O2 and a molecular weight of 350.05 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-(bromomethyl)-6-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-2-(bromomethyl)-6-methylphenyl]acetate
PubChem CID171006790
Molecular FormulaC12H14Br2O2
Molecular Weight350.05 g/mol
Exact Mass347.94
IUPAC Nameethyl 2-[4-bromo-2-(bromomethyl)-6-methylphenyl]acetate
SMILESCCOC(=O)Cc1c(C)cc(Br)cc1CBr
InChIInChI=1S/C12H14Br2O2/c1-3-16-12(15)6-11-8(2)4-10(14)5-9(11)7-13/h4-5H,3,6-7H2,1-2H3
InChIKeyHNNAVUXQLTZKFG-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.05
LogP ≤ 53.76
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

ethyl 2-[2-(bromomethyl)-4-chloro-6-methylphenyl]acetate
CID 171013601
ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-6-methylphenyl]acetate
CID 171016120
ethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate
CID 171006287
ethyl 2-[2,4-dibromo-6-(chloromethyl)phenyl]acetate
CID 171005972
ethyl 2-(4-amino-2-bromo-6-methylphenyl)acetate
CID 171020589
methyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate
CID 171023295
ethyl 5-bromo-2-(bromomethyl)-3-methylbenzoate
CID 171006567
ethyl 2-(2,4-dibromo-6-fluorophenyl)acetate
CID 121228096
ethyl 2-[2-(bromomethyl)-5-fluoro-3-methylphenyl]acetate
CID 171017496
ethyl 2-(2,3,5,6-tetramethylphenyl)acetate
CID 82552065
ethyl 2-(3,5-dibromo-2-fluorophenyl)acetate
CID 121228103
ethyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473835

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-2-(bromomethyl)-6-methylphenyl]acetate?
The IUPAC name of ethyl 2-[4-bromo-2-(bromomethyl)-6-methylphenyl]acetate (CID 171006790) is ethyl 2-[4-bromo-2-(bromomethyl)-6-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-2-(bromomethyl)-6-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-bromo-2-(bromomethyl)-6-methylphenyl]acetate is CCOC(=O)Cc1c(C)cc(Br)cc1CBr.
What is the InChIKey of ethyl 2-[4-bromo-2-(bromomethyl)-6-methylphenyl]acetate?
The InChIKey is HNNAVUXQLTZKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2O2/c1-3-16-12(15)6-11-8(2)4-10(14)5-9(11)7-13/h4-5H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-[4-bromo-2-(bromomethyl)-6-methylphenyl]acetate?
ethyl 2-[4-bromo-2-(bromomethyl)-6-methylphenyl]acetate has a molecular weight of 350.05 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-2-(bromomethyl)-6-methylphenyl]acetate is sourced from PubChem (CID 171006790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).