3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid

C11H9BrO3 — CID 173389351

IUPAC3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(C(=O)CBr)c1
InChIInChI=1S/C11H9BrO3/c12-7-10(13)9-3-1-2-8(6-9)4-5-11(14)15/h1-6H,7H2,(H,14,15)
InChIKeyHZVIDVWQAKANSX-UHFFFAOYSA-N
MW269.09 g/mol
LogP2.36
Rot. Bonds4

About 3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid

3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid (PubChem CID 173389351) has the molecular formula C11H9BrO3 and a molecular weight of 269.09 g/mol. Its IUPAC name is 3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid
PubChem CID173389351
Molecular FormulaC11H9BrO3
Molecular Weight269.09 g/mol
Exact Mass267.97
IUPAC Name3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(C(=O)CBr)c1
InChIInChI=1S/C11H9BrO3/c12-7-10(13)9-3-1-2-8(6-9)4-5-11(14)15/h1-6H,7H2,(H,14,15)
InChIKeyHZVIDVWQAKANSX-UHFFFAOYSA-N
XLogP2.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.09
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[2-(4-methylphenyl)acetyl]phenyl]prop-2-enoic acid
CID 59268407
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
(E)-3-(3-carbamimidoylphenyl)prop-2-enoic acid
CID 119091443
3-[3-[2-hydroxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971727
(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231050
(E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid
CID 83970249
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-[3-[2,2-dimethylpropyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 76927609
(E)-3-[3-(2-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 109375188
calcium;3-(2-carboxyethenyl)phenolate;benzoate
CID 67564325
(E)-3-[3-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231066

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid (CID 173389351) is 3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(C(=O)CBr)c1.
What is the InChIKey of 3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid?
The InChIKey is HZVIDVWQAKANSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO3/c12-7-10(13)9-3-1-2-8(6-9)4-5-11(14)15/h1-6H,7H2,(H,14,15).
What are the key properties of 3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid?
3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid has a molecular weight of 269.09 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromoacetyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 173389351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).