methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate

C12H15BrO2 — CID 171017296

IUPACmethyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
SMILESCOC(=O)Cc1cc(C)c(C)cc1CBr
InChIInChI=1S/C12H15BrO2/c1-8-4-10(6-12(14)15-3)11(7-13)5-9(8)2/h4-5H,6-7H2,1-3H3
InChIKeyVLMMFHPBVYLYEE-UHFFFAOYSA-N
MW271.15 g/mol
LogP2.91
Rot. Bonds3

About methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate

methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate (PubChem CID 171017296) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
PubChem CID171017296
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Namemethyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
SMILESCOC(=O)Cc1cc(C)c(C)cc1CBr
InChIInChI=1S/C12H15BrO2/c1-8-4-10(6-12(14)15-3)11(7-13)5-9(8)2/h4-5H,6-7H2,1-3H3
InChIKeyVLMMFHPBVYLYEE-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 52.91
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-fluoro-4-methylphenyl]acetate
CID 171018002
methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate
CID 171019819
methyl 2-[4-(bromomethyl)-2-chloro-5-methylphenyl]acetate
CID 171014254
methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate
CID 171020528
methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate
CID 171017348
2-[2-(bromomethyl)-4,5-dimethylphenyl]acetic acid
CID 171024502
ethyl 2-[2-(bromomethyl)-5-methoxy-4-methylphenyl]acetate
CID 171017989
methyl 2-[3,5-bis(bromomethyl)phenyl]acetate
CID 89250496
methyl 2-[3-(bromomethyl)-2-chloro-5-methylphenyl]acetate
CID 171013835
methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate
CID 171018954
methyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate
CID 171022993
methyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate
CID 171023295

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate?
The IUPAC name of methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate (CID 171017296) is methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate.
What is the SMILES notation for methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate?
The canonical SMILES for methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate is COC(=O)Cc1cc(C)c(C)cc1CBr.
What is the InChIKey of methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate?
The InChIKey is VLMMFHPBVYLYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-8-4-10(6-12(14)15-3)11(7-13)5-9(8)2/h4-5H,6-7H2,1-3H3.
What are the key properties of methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate?
methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate has a molecular weight of 271.15 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate is sourced from PubChem (CID 171017296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).