methyl 2-bromo-2-(4-propylphenyl)acetate

C12H15BrO2 — CID 87953523

IUPACmethyl 2-bromo-2-(4-propylphenyl)acetate
SMILESCCCc1ccc(C(Br)C(=O)OC)cc1
InChIInChI=1S/C12H15BrO2/c1-3-4-9-5-7-10(8-6-9)11(13)12(14)15-2/h5-8,11H,3-4H2,1-2H3
InChIKeyKAJSJQFTVZAUAI-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.25
Rot. Bonds4

About methyl 2-bromo-2-(4-propylphenyl)acetate

methyl 2-bromo-2-(4-propylphenyl)acetate (PubChem CID 87953523) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is methyl 2-bromo-2-(4-propylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-(4-propylphenyl)acetate
PubChem CID87953523
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Namemethyl 2-bromo-2-(4-propylphenyl)acetate
SMILESCCCc1ccc(C(Br)C(=O)OC)cc1
InChIInChI=1S/C12H15BrO2/c1-3-4-9-5-7-10(8-6-9)11(13)12(14)15-2/h5-8,11H,3-4H2,1-2H3
InChIKeyKAJSJQFTVZAUAI-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.25
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-propylphenyl)propanoate
CID 62801402
methyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate
CID 98077076
methyl 2-hydroxy-3-(4-propylphenyl)butanoate
CID 66287752
methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate
CID 41166941
methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
methyl 2-amino-4-(4-propylphenyl)butanoate
CID 116851455
ethyl 2-bromo-2-[4-(bromomethyl)phenyl]acetate
CID 171340266
methyl 4-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 121006519
2-methoxy-2-(4-propylphenyl)acetamide
CID 91163100
methyl 2-chloro-3-(4-propylphenyl)propanoate
CID 83194984
ethyl 2-amino-2-(4-propylphenyl)acetate
CID 116947143
methyl 2-bromo-2-[4-(dimethylamino)phenyl]acetate
CID 58583827

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-(4-propylphenyl)acetate?
The IUPAC name of methyl 2-bromo-2-(4-propylphenyl)acetate (CID 87953523) is methyl 2-bromo-2-(4-propylphenyl)acetate.
What is the SMILES notation for methyl 2-bromo-2-(4-propylphenyl)acetate?
The canonical SMILES for methyl 2-bromo-2-(4-propylphenyl)acetate is CCCc1ccc(C(Br)C(=O)OC)cc1.
What is the InChIKey of methyl 2-bromo-2-(4-propylphenyl)acetate?
The InChIKey is KAJSJQFTVZAUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-3-4-9-5-7-10(8-6-9)11(13)12(14)15-2/h5-8,11H,3-4H2,1-2H3.
What are the key properties of methyl 2-bromo-2-(4-propylphenyl)acetate?
methyl 2-bromo-2-(4-propylphenyl)acetate has a molecular weight of 271.15 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-(4-propylphenyl)acetate is sourced from PubChem (CID 87953523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).