methyl 2-[3-(2-bromoacetyl)phenyl]acetate

C11H11BrO3 — CID 19356183

IUPACmethyl 2-[3-(2-bromoacetyl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(C(=O)CBr)c1
InChIInChI=1S/C11H11BrO3/c1-15-11(14)6-8-3-2-4-9(5-8)10(13)7-12/h2-5H,6-7H2,1H3
InChIKeyRVKXHKNSECAKMU-UHFFFAOYSA-N
MW271.11 g/mol
LogP1.98
Rot. Bonds4

About methyl 2-[3-(2-bromoacetyl)phenyl]acetate

methyl 2-[3-(2-bromoacetyl)phenyl]acetate (PubChem CID 19356183) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is methyl 2-[3-(2-bromoacetyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(2-bromoacetyl)phenyl]acetate
PubChem CID19356183
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Namemethyl 2-[3-(2-bromoacetyl)phenyl]acetate
SMILESCOC(=O)Cc1cccc(C(=O)CBr)c1
InChIInChI=1S/C11H11BrO3/c1-15-11(14)6-8-3-2-4-9(5-8)10(13)7-12/h2-5H,6-7H2,1H3
InChIKeyRVKXHKNSECAKMU-UHFFFAOYSA-N
XLogP1.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-carbamothioylphenyl)acetate
CID 155859053
methyl 2-[3-(2-chloropropanoyl)phenyl]acetate
CID 174530550
2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid
CID 87853811
methyl 2-[3-(methoxymethyl)phenyl]acetate
CID 131730198
methyl 2-(3-propylphenyl)acetate
CID 89333992
[3-(2-bromoacetyl)phenyl] acetate
CID 23289276
methyl 2-(3-ethylphenyl)acetate;zinc;hydroiodide
CID 87916986
methyl 2-[3-[(1E,3Z)-1-amino-3-methylhexa-1,3,5-trien-2-yl]phenyl]acetate
CID 89316638
CID 172801156
CID 172801156
methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate
CID 144641102
bis(benzenecarbothioic S-acid);methyl 2-phenylacetate
CID 87890916
CID 58539714
CID 58539714

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-bromoacetyl)phenyl]acetate?
The IUPAC name of methyl 2-[3-(2-bromoacetyl)phenyl]acetate (CID 19356183) is methyl 2-[3-(2-bromoacetyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-(2-bromoacetyl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-(2-bromoacetyl)phenyl]acetate is COC(=O)Cc1cccc(C(=O)CBr)c1.
What is the InChIKey of methyl 2-[3-(2-bromoacetyl)phenyl]acetate?
The InChIKey is RVKXHKNSECAKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-15-11(14)6-8-3-2-4-9(5-8)10(13)7-12/h2-5H,6-7H2,1H3.
What are the key properties of methyl 2-[3-(2-bromoacetyl)phenyl]acetate?
methyl 2-[3-(2-bromoacetyl)phenyl]acetate has a molecular weight of 271.11 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-bromoacetyl)phenyl]acetate is sourced from PubChem (CID 19356183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).