methyl 3-(4-bromo-2-methylphenyl)-2-chloropropanoate

C11H12BrClO2 — CID 79021527

IUPACmethyl 3-(4-bromo-2-methylphenyl)-2-chloropropanoate
SMILESCOC(=O)C(Cl)Cc1ccc(Br)cc1C
InChIInChI=1S/C11H12BrClO2/c1-7-5-9(12)4-3-8(7)6-10(13)11(14)15-2/h3-5,10H,6H2,1-2H3
InChIKeyLMEYMFWSWLOMIR-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.08
Rot. Bonds3

About methyl 3-(4-bromo-2-methylphenyl)-2-chloropropanoate

methyl 3-(4-bromo-2-methylphenyl)-2-chloropropanoate (PubChem CID 79021527) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is methyl 3-(4-bromo-2-methylphenyl)-2-chloropropanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-2-methylphenyl)-2-chloropropanoate
PubChem CID79021527
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Namemethyl 3-(4-bromo-2-methylphenyl)-2-chloropropanoate
SMILESCOC(=O)C(Cl)Cc1ccc(Br)cc1C
InChIInChI=1S/C11H12BrClO2/c1-7-5-9(12)4-3-8(7)6-10(13)11(14)15-2/h3-5,10H,6H2,1-2H3
InChIKeyLMEYMFWSWLOMIR-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
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 3-(4-bromophenyl)-2-chloropropanoate
CID 79021438
ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate
CID 83197105
ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate
CID 83195199
methyl 3-(5-bromo-2,4-difluorophenyl)-2-chloropropanoate
CID 102855684
2-(4-bromo-2-methylphenyl)acetohydrazide
CID 166828738
methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate
CID 91978759
(2S)-2-[(4-bromo-2-methylphenyl)methylamino]propanamide
CID 103992341
methyl 2-chloro-3-(3-fluoro-4-methylphenyl)propanoate
CID 83194568
methyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate
CID 107618014
methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate
CID 54763159
methyl (2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 20846170
methyl (2R)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 15730454

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-2-methylphenyl)-2-chloropropanoate?
The IUPAC name of methyl 3-(4-bromo-2-methylphenyl)-2-chloropropanoate (CID 79021527) is methyl 3-(4-bromo-2-methylphenyl)-2-chloropropanoate.
What is the SMILES notation for methyl 3-(4-bromo-2-methylphenyl)-2-chloropropanoate?
The canonical SMILES for methyl 3-(4-bromo-2-methylphenyl)-2-chloropropanoate is COC(=O)C(Cl)Cc1ccc(Br)cc1C.
What is the InChIKey of methyl 3-(4-bromo-2-methylphenyl)-2-chloropropanoate?
The InChIKey is LMEYMFWSWLOMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c1-7-5-9(12)4-3-8(7)6-10(13)11(14)15-2/h3-5,10H,6H2,1-2H3.
What are the key properties of methyl 3-(4-bromo-2-methylphenyl)-2-chloropropanoate?
methyl 3-(4-bromo-2-methylphenyl)-2-chloropropanoate has a molecular weight of 291.57 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-2-methylphenyl)-2-chloropropanoate is sourced from PubChem (CID 79021527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).