methyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate

C11H12Br2O2 — CID 171023295

IUPACmethyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate
SMILESCOC(=O)Cc1cc(Br)cc(C)c1CBr
InChIInChI=1S/C11H12Br2O2/c1-7-3-9(13)4-8(10(7)6-12)5-11(14)15-2/h3-4H,5-6H2,1-2H3
InChIKeyUPVHTRDPRRWRCH-UHFFFAOYSA-N
MW336.02 g/mol
LogP3.37
Rot. Bonds3

About methyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate

methyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate (PubChem CID 171023295) has the molecular formula C11H12Br2O2 and a molecular weight of 336.02 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate
PubChem CID171023295
Molecular FormulaC11H12Br2O2
Molecular Weight336.02 g/mol
Exact Mass333.92
IUPAC Namemethyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate
SMILESCOC(=O)Cc1cc(Br)cc(C)c1CBr
InChIInChI=1S/C11H12Br2O2/c1-7-3-9(13)4-8(10(7)6-12)5-11(14)15-2/h3-4H,5-6H2,1-2H3
InChIKeyUPVHTRDPRRWRCH-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.02
LogP ≤ 53.37
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

methyl 2-[2-(bromomethyl)-5-(difluoromethoxy)-3-methylphenyl]acetate
CID 171017767
methyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate
CID 171019426
methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
CID 171017296
ethyl 2-[4-bromo-2-(bromomethyl)-6-methylphenyl]acetate
CID 171006790
ethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate
CID 171006287
methyl 2-(3-amino-2,5-dibromophenyl)acetate
CID 131482485
methyl 2-(2,5-dibromo-3-chlorophenyl)acetate
CID 171033937
methyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate
CID 171017298
methyl 2-(5-bromo-2-fluoro-3-hydroxyphenyl)acetate
CID 130663727
ethyl 2-[2-(bromomethyl)-5-fluoro-3-methylphenyl]acetate
CID 171017496
methyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate
CID 171018002
methyl 2-[4-(bromomethyl)-2-chloro-5-methylphenyl]acetate
CID 171014254

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate?
The IUPAC name of methyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate (CID 171023295) is methyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate?
The canonical SMILES for methyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate is COC(=O)Cc1cc(Br)cc(C)c1CBr.
What is the InChIKey of methyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate?
The InChIKey is UPVHTRDPRRWRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2O2/c1-7-3-9(13)4-8(10(7)6-12)5-11(14)15-2/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate?
methyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate has a molecular weight of 336.02 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate is sourced from PubChem (CID 171023295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).