methyl 2-bromo-2-(3-methylphenyl)propanoate

C11H13BrO2 — CID 146186295

IUPACmethyl 2-bromo-2-(3-methylphenyl)propanoate
SMILESCOC(=O)C(C)(Br)c1cccc(C)c1
InChIInChI=1S/C11H13BrO2/c1-8-5-4-6-9(7-8)11(2,12)10(13)14-3/h4-7H,1-3H3
InChIKeyGBMFFGBSSFPOBI-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.78
Rot. Bonds2

About methyl 2-bromo-2-(3-methylphenyl)propanoate

methyl 2-bromo-2-(3-methylphenyl)propanoate (PubChem CID 146186295) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is methyl 2-bromo-2-(3-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-2-(3-methylphenyl)propanoate
PubChem CID146186295
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Namemethyl 2-bromo-2-(3-methylphenyl)propanoate
SMILESCOC(=O)C(C)(Br)c1cccc(C)c1
InChIInChI=1S/C11H13BrO2/c1-8-5-4-6-9(7-8)11(2,12)10(13)14-3/h4-7H,1-3H3
InChIKeyGBMFFGBSSFPOBI-UHFFFAOYSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.78
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 (2R)-2-hydroxy-2-(3-methylphenyl)propanoate
CID 56926601
methyl 2,2-dimethoxy-2-(3-methylphenyl)acetate
CID 59382405
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022
methyl 2-bromo-2-pyridin-3-ylpropanoate
CID 22902516
methyl (2R)-2-hydroxy-2-(3-methylphenyl)-4-oxopentanoate
CID 102590001
[3-acetyloxy-2,3-bis(3-methylphenyl)butan-2-yl] acetate
CID 139891616
methyl 4-[2-methyl-2-(3-methylphenyl)propanoyl]benzoate
CID 175175278
ethyl 2-(ethylamino)-2-(3-methylphenyl)propanoate
CID 61309873
methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate
CID 171078360
methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate
CID 97034672
ethynyl 2-methyl-2-(3-methylphenyl)propanoate
CID 20820081
N-[2-methyl-2-(3-methylphenyl)propyl]carbamoyl bromide
CID 115194297

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-(3-methylphenyl)propanoate?
The IUPAC name of methyl 2-bromo-2-(3-methylphenyl)propanoate (CID 146186295) is methyl 2-bromo-2-(3-methylphenyl)propanoate.
What is the SMILES notation for methyl 2-bromo-2-(3-methylphenyl)propanoate?
The canonical SMILES for methyl 2-bromo-2-(3-methylphenyl)propanoate is COC(=O)C(C)(Br)c1cccc(C)c1.
What is the InChIKey of methyl 2-bromo-2-(3-methylphenyl)propanoate?
The InChIKey is GBMFFGBSSFPOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-8-5-4-6-9(7-8)11(2,12)10(13)14-3/h4-7H,1-3H3.
What are the key properties of methyl 2-bromo-2-(3-methylphenyl)propanoate?
methyl 2-bromo-2-(3-methylphenyl)propanoate has a molecular weight of 257.13 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-(3-methylphenyl)propanoate is sourced from PubChem (CID 146186295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).