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

C11H12BrClO2 — CID 171013835

IUPACmethyl 2-[3-(bromomethyl)-2-chloro-5-methylphenyl]acetate
SMILESCOC(=O)Cc1cc(C)cc(CBr)c1Cl
InChIInChI=1S/C11H12BrClO2/c1-7-3-8(5-10(14)15-2)11(13)9(4-7)6-12/h3-4H,5-6H2,1-2H3
InChIKeyULBKFWWHDMLMBU-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.26
Rot. Bonds3

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

methyl 2-[3-(bromomethyl)-2-chloro-5-methylphenyl]acetate (PubChem CID 171013835) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is methyl 2-[3-(bromomethyl)-2-chloro-5-methylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(bromomethyl)-2-chloro-5-methylphenyl]acetate
PubChem CID171013835
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Namemethyl 2-[3-(bromomethyl)-2-chloro-5-methylphenyl]acetate
SMILESCOC(=O)Cc1cc(C)cc(CBr)c1Cl
InChIInChI=1S/C11H12BrClO2/c1-7-3-8(5-10(14)15-2)11(13)9(4-7)6-12/h3-4H,5-6H2,1-2H3
InChIKeyULBKFWWHDMLMBU-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.26
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-[4-(bromomethyl)-2-chloro-5-methylphenyl]acetate
CID 171014254
methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
CID 171017296
methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate
CID 171013890
ethyl 2-[3-(bromomethyl)-2-chloro-5-fluorophenyl]acetate
CID 171012418
methyl 2-(2-chloro-5-methylphenyl)acetate
CID 86187737
1-(bromomethyl)-2,3-dichloro-5-methylbenzene
CID 130982496
methyl 2-(2,5-dichloro-3-hydroxyphenyl)acetate
CID 130779138
methyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate
CID 171018002
ethane;methyl 2-(2-chloro-3,4-dimethylphenyl)acetate
CID 144916054
methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate
CID 59419500
methyl 2-(3-bromo-4-chloro-5-iodophenyl)acetate
CID 171027574
ethyl 2-[3-(bromomethyl)-2-methoxy-5-methylphenyl]acetate
CID 171018242

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(bromomethyl)-2-chloro-5-methylphenyl]acetate?
The IUPAC name of methyl 2-[3-(bromomethyl)-2-chloro-5-methylphenyl]acetate (CID 171013835) is methyl 2-[3-(bromomethyl)-2-chloro-5-methylphenyl]acetate.
What is the SMILES notation for methyl 2-[3-(bromomethyl)-2-chloro-5-methylphenyl]acetate?
The canonical SMILES for methyl 2-[3-(bromomethyl)-2-chloro-5-methylphenyl]acetate is COC(=O)Cc1cc(C)cc(CBr)c1Cl.
What is the InChIKey of methyl 2-[3-(bromomethyl)-2-chloro-5-methylphenyl]acetate?
The InChIKey is ULBKFWWHDMLMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c1-7-3-8(5-10(14)15-2)11(13)9(4-7)6-12/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 2-[3-(bromomethyl)-2-chloro-5-methylphenyl]acetate?
methyl 2-[3-(bromomethyl)-2-chloro-5-methylphenyl]acetate has a molecular weight of 291.57 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(bromomethyl)-2-chloro-5-methylphenyl]acetate is sourced from PubChem (CID 171013835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).