methyl 2-[6-(bromomethyl)-2,3-dimethylphenyl]acetate

C12H15BrO2 — CID 171017935

IUPACmethyl 2-[6-(bromomethyl)-2,3-dimethylphenyl]acetate
SMILESCOC(=O)Cc1c(CBr)ccc(C)c1C
InChIInChI=1S/C12H15BrO2/c1-8-4-5-10(7-13)11(9(8)2)6-12(14)15-3/h4-5H,6-7H2,1-3H3
InChIKeyGLDJPKNONQQTAV-UHFFFAOYSA-N
MW271.15 g/mol
LogP2.91
Rot. Bonds3

About methyl 2-[6-(bromomethyl)-2,3-dimethylphenyl]acetate

methyl 2-[6-(bromomethyl)-2,3-dimethylphenyl]acetate (PubChem CID 171017935) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is methyl 2-[6-(bromomethyl)-2,3-dimethylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(bromomethyl)-2,3-dimethylphenyl]acetate
PubChem CID171017935
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Namemethyl 2-[6-(bromomethyl)-2,3-dimethylphenyl]acetate
SMILESCOC(=O)Cc1c(CBr)ccc(C)c1C
InChIInChI=1S/C12H15BrO2/c1-8-4-5-10(7-13)11(9(8)2)6-12(14)15-3/h4-5H,6-7H2,1-3H3
InChIKeyGLDJPKNONQQTAV-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-(3-bromo-2,6-dimethylphenyl)acetate
CID 67498507
ethane;methyl 2-(2-chloro-3,4-dimethylphenyl)acetate
CID 144916054
methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
CID 171017296
methyl 2-(2-fluoro-3,6-dimethylphenyl)acetate
CID 130870256
methyl 2-(2-formyl-3,4-dimethylphenyl)acetate
CID 171024356
methyl 2-(2-bromo-3-chloro-6-methylphenyl)acetate
CID 171011025
methyl 2-(2-bromo-3-iodo-4-methylphenyl)acetate
CID 171026161
methyl 2-(3-bromo-2-fluoro-4-methylphenyl)acetate
CID 171015076
methyl 2-[(2,3,4-trimethylphenyl)methylamino]acetate
CID 115232918
ethane;methyl 2-(2-methylphenyl)acetate
CID 142489189
methyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate
CID 171023295
methyl 2-[4-(bromomethyl)-2-chloro-5-methylphenyl]acetate
CID 171014254

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(bromomethyl)-2,3-dimethylphenyl]acetate?
The IUPAC name of methyl 2-[6-(bromomethyl)-2,3-dimethylphenyl]acetate (CID 171017935) is methyl 2-[6-(bromomethyl)-2,3-dimethylphenyl]acetate.
What is the SMILES notation for methyl 2-[6-(bromomethyl)-2,3-dimethylphenyl]acetate?
The canonical SMILES for methyl 2-[6-(bromomethyl)-2,3-dimethylphenyl]acetate is COC(=O)Cc1c(CBr)ccc(C)c1C.
What is the InChIKey of methyl 2-[6-(bromomethyl)-2,3-dimethylphenyl]acetate?
The InChIKey is GLDJPKNONQQTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-8-4-5-10(7-13)11(9(8)2)6-12(14)15-3/h4-5H,6-7H2,1-3H3.
What are the key properties of methyl 2-[6-(bromomethyl)-2,3-dimethylphenyl]acetate?
methyl 2-[6-(bromomethyl)-2,3-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-[6-(bromomethyl)-2,3-dimethylphenyl]acetate is sourced from PubChem (CID 171017935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).