2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid

C11H10BrClO3 — CID 134629317

IUPAC2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid
SMILESCC(Cl)C(=O)c1ccc(Br)cc1CC(=O)O
InChIInChI=1S/C11H10BrClO3/c1-6(13)11(16)9-3-2-8(12)4-7(9)5-10(14)15/h2-4,6H,5H2,1H3,(H,14,15)
InChIKeyDALXUPGHYQEJJN-UHFFFAOYSA-N
MW305.56 g/mol
LogP2.89
Rot. Bonds4

About 2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid

2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid (PubChem CID 134629317) has the molecular formula C11H10BrClO3 and a molecular weight of 305.56 g/mol. Its IUPAC name is 2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid
PubChem CID134629317
Molecular FormulaC11H10BrClO3
Molecular Weight305.56 g/mol
Exact Mass303.95
IUPAC Name2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid
SMILESCC(Cl)C(=O)c1ccc(Br)cc1CC(=O)O
InChIInChI=1S/C11H10BrClO3/c1-6(13)11(16)9-3-2-8(12)4-7(9)5-10(14)15/h2-4,6H,5H2,1H3,(H,14,15)
InChIKeyDALXUPGHYQEJJN-UHFFFAOYSA-N
XLogP2.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.56
LogP ≤ 52.89
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-chloro-1-(2,5-dibromophenyl)propan-1-one
CID 82050202
methyl 4-bromo-2-(2-chloropropanoyl)benzoate
CID 134648660
1-[1-(4-bromo-2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 81289143
4-bromo-2-(2-methylpropyl)benzoic acid
CID 24824351
2-(4-bromo-2-methylsulfanylphenyl)acetic acid
CID 90299181
2-chloro-1-[4-chloro-2-(hydroxymethyl)phenyl]propan-1-one
CID 119001460
2-chloro-1-[2-(chloromethyl)-4-fluorophenyl]propan-1-one
CID 131075632
2-[5-bromo-2-(2-methyl-3-oxopropyl)phenyl]acetic acid
CID 91884165
5-bromo-2-(carboxymethyl)benzoic acid
CID 10634987
[1-[2-(aminomethyl)-4-bromophenyl]-1-oxopropan-2-yl] acetate
CID 174423673
1-[2-(bromomethyl)-5-fluorophenyl]-2-chloropropan-1-one
CID 131014142
2-[5-bromo-2-(sulfanylmethyl)phenyl]acetic acid
CID 91874414

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid?
The IUPAC name of 2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid (CID 134629317) is 2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid?
The canonical SMILES for 2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid is CC(Cl)C(=O)c1ccc(Br)cc1CC(=O)O.
What is the InChIKey of 2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid?
The InChIKey is DALXUPGHYQEJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClO3/c1-6(13)11(16)9-3-2-8(12)4-7(9)5-10(14)15/h2-4,6H,5H2,1H3,(H,14,15).
What are the key properties of 2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid?
2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid has a molecular weight of 305.56 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid is sourced from PubChem (CID 134629317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).