2-[2-(2-bromoacetyl)phenyl]propanoic acid

C11H11BrO3 — CID 87997293

IUPAC2-[2-(2-bromoacetyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccccc1C(=O)CBr
InChIInChI=1S/C11H11BrO3/c1-7(11(14)15)8-4-2-3-5-9(8)10(13)6-12/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyNEORASCCXZIHJX-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.45
Rot. Bonds4

About 2-[2-(2-bromoacetyl)phenyl]propanoic acid

2-[2-(2-bromoacetyl)phenyl]propanoic acid (PubChem CID 87997293) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 2-[2-(2-bromoacetyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(2-bromoacetyl)phenyl]propanoic acid
PubChem CID87997293
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name2-[2-(2-bromoacetyl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccccc1C(=O)CBr
InChIInChI=1S/C11H11BrO3/c1-7(11(14)15)8-4-2-3-5-9(8)10(13)6-12/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyNEORASCCXZIHJX-UHFFFAOYSA-N
XLogP2.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[2-(difluoromethyl)phenyl]ethanone
CID 177183939
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
2-(2-propan-2-ylphenyl)propanoic acid
CID 66999361
1-(2-acetylphenyl)-2-bromoethanone
CID 10037328
2-bromo-1-(2-methylsulfanylphenyl)ethanone
CID 22462171
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
3-(2-acetylphenyl)butan-2-one
CID 171562891
2-[2-(fluoromethyl)phenyl]propanoic acid
CID 18434881
2-[2-(2-acetyloxybenzoyl)phenyl]propanoic acid
CID 68528667
2-[2-(1,4-dimethoxy-1,4-dioxo-3-phenylbut-2-en-2-yl)phenyl]propanoic acid
CID 70399396
6-bromo-1-(2-propan-2-ylphenyl)hexan-1-one
CID 146007142
3-(2-benzoylphenyl)butan-2-one
CID 69061840

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromoacetyl)phenyl]propanoic acid?
The IUPAC name of 2-[2-(2-bromoacetyl)phenyl]propanoic acid (CID 87997293) is 2-[2-(2-bromoacetyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[2-(2-bromoacetyl)phenyl]propanoic acid?
The canonical SMILES for 2-[2-(2-bromoacetyl)phenyl]propanoic acid is CC(C(=O)O)c1ccccc1C(=O)CBr.
What is the InChIKey of 2-[2-(2-bromoacetyl)phenyl]propanoic acid?
The InChIKey is NEORASCCXZIHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c1-7(11(14)15)8-4-2-3-5-9(8)10(13)6-12/h2-5,7H,6H2,1H3,(H,14,15).
What are the key properties of 2-[2-(2-bromoacetyl)phenyl]propanoic acid?
2-[2-(2-bromoacetyl)phenyl]propanoic acid has a molecular weight of 271.11 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromoacetyl)phenyl]propanoic acid is sourced from PubChem (CID 87997293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).