2-[2-(1-bromo-2-oxoethyl)phenyl]butanoic acid

C12H13BrO3 — CID 175122701

IUPAC2-[2-(1-bromo-2-oxoethyl)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccccc1C(Br)C=O
InChIInChI=1S/C12H13BrO3/c1-2-8(12(15)16)9-5-3-4-6-10(9)11(13)7-14/h3-8,11H,2H2,1H3,(H,15,16)
InChIKeyQWCRFXJVCPHAMD-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.90
Rot. Bonds5

About 2-[2-(1-bromo-2-oxoethyl)phenyl]butanoic acid

2-[2-(1-bromo-2-oxoethyl)phenyl]butanoic acid (PubChem CID 175122701) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 2-[2-(1-bromo-2-oxoethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-[2-(1-bromo-2-oxoethyl)phenyl]butanoic acid
PubChem CID175122701
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name2-[2-(1-bromo-2-oxoethyl)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccccc1C(Br)C=O
InChIInChI=1S/C12H13BrO3/c1-2-8(12(15)16)9-5-3-4-6-10(9)11(13)7-14/h3-8,11H,2H2,1H3,(H,15,16)
InChIKeyQWCRFXJVCPHAMD-UHFFFAOYSA-N
XLogP2.90
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydroxyphenyl)butanoic acid
CID 19428811
2-(2-hydrazinylphenyl)butanoic acid
CID 69250626
2-[2-(dichloroamino)phenyl]butanoic acid
CID 87554426
2-[2-(trifluoromethyl)phenyl]butanoic acid
CID 62801818
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
3-amino-2-(2-pentan-3-ylphenyl)propanoic acid
CID 115006048
2-(4-benzoylphenyl)butanoic acid
CID 22621594
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
2-[5,6-bis(oxomethylidene)cyclohexa-1,3-dien-1-yl]butanoic acid
CID 141268834
2-(2,6-dibromophenyl)butanoic acid
CID 130134758
2-naphthalen-2-ylbutanoic acid
CID 27266
2-isoquinolin-4-ylbutanoic acid
CID 63940915

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-bromo-2-oxoethyl)phenyl]butanoic acid?
The IUPAC name of 2-[2-(1-bromo-2-oxoethyl)phenyl]butanoic acid (CID 175122701) is 2-[2-(1-bromo-2-oxoethyl)phenyl]butanoic acid.
What is the SMILES notation for 2-[2-(1-bromo-2-oxoethyl)phenyl]butanoic acid?
The canonical SMILES for 2-[2-(1-bromo-2-oxoethyl)phenyl]butanoic acid is CCC(C(=O)O)c1ccccc1C(Br)C=O.
What is the InChIKey of 2-[2-(1-bromo-2-oxoethyl)phenyl]butanoic acid?
The InChIKey is QWCRFXJVCPHAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-2-8(12(15)16)9-5-3-4-6-10(9)11(13)7-14/h3-8,11H,2H2,1H3,(H,15,16).
What are the key properties of 2-[2-(1-bromo-2-oxoethyl)phenyl]butanoic acid?
2-[2-(1-bromo-2-oxoethyl)phenyl]butanoic acid has a molecular weight of 285.14 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-bromo-2-oxoethyl)phenyl]butanoic acid is sourced from PubChem (CID 175122701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).