methyl 2-bromo-2-(2,4-dimethylphenyl)acetate

C11H13BrO2 — CID 23510843

IUPACmethyl 2-bromo-2-(2,4-dimethylphenyl)acetate
SMILESCOC(=O)C(Br)c1ccc(C)cc1C
InChIInChI=1S/C11H13BrO2/c1-7-4-5-9(8(2)6-7)10(12)11(13)14-3/h4-6,10H,1-3H3
InChIKeySESIMHVVSBRJII-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.91
Rot. Bonds2

About methyl 2-bromo-2-(2,4-dimethylphenyl)acetate

methyl 2-bromo-2-(2,4-dimethylphenyl)acetate (PubChem CID 23510843) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is methyl 2-bromo-2-(2,4-dimethylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-(2,4-dimethylphenyl)acetate
PubChem CID23510843
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Namemethyl 2-bromo-2-(2,4-dimethylphenyl)acetate
SMILESCOC(=O)C(Br)c1ccc(C)cc1C
InChIInChI=1S/C11H13BrO2/c1-7-4-5-9(8(2)6-7)10(12)11(13)14-3/h4-6,10H,1-3H3
InChIKeySESIMHVVSBRJII-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
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-bromo-2-(2-fluoro-4-methylphenyl)acetate
CID 145375682
methyl 2-(2,4-dimethylphenyl)butanoate
CID 62802002
methyl 2-[(2,4-dimethylphenyl)-hydroxymethyl]-3-methylbutanoate
CID 62393854
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)propanoate
CID 7256494
methyl 2-[(2,4-dimethylphenyl)-(methylamino)methyl]butanoate
CID 116960404
methyl (3R)-3-amino-3-(2,4-dimethylphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244026
methyl 2-[1-(2,4-dimethylphenyl)ethylamino]-4-methylpentanoate
CID 43689048
methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate
CID 91978759
ethyl N-[2-amino-1-(2,4-dimethylphenyl)ethyl]carbamate
CID 24689241
ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
CID 102392309
2-(2,4-dimethylphenyl)propanehydrazide
CID 116843832
methyl 5-bromo-2-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 53429429

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-(2,4-dimethylphenyl)acetate?
The IUPAC name of methyl 2-bromo-2-(2,4-dimethylphenyl)acetate (CID 23510843) is methyl 2-bromo-2-(2,4-dimethylphenyl)acetate.
What is the SMILES notation for methyl 2-bromo-2-(2,4-dimethylphenyl)acetate?
The canonical SMILES for methyl 2-bromo-2-(2,4-dimethylphenyl)acetate is COC(=O)C(Br)c1ccc(C)cc1C.
What is the InChIKey of methyl 2-bromo-2-(2,4-dimethylphenyl)acetate?
The InChIKey is SESIMHVVSBRJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-7-4-5-9(8(2)6-7)10(12)11(13)14-3/h4-6,10H,1-3H3.
What are the key properties of methyl 2-bromo-2-(2,4-dimethylphenyl)acetate?
methyl 2-bromo-2-(2,4-dimethylphenyl)acetate has a molecular weight of 257.13 g/mol, XLogP of 2.91, 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-(2,4-dimethylphenyl)acetate is sourced from PubChem (CID 23510843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).