2-[2-(1-bromo-2-oxopropyl)-6-formylphenyl]acetic acid

C12H11BrO4 — CID 170837352

IUPAC2-[2-(1-bromo-2-oxopropyl)-6-formylphenyl]acetic acid
SMILESCC(=O)C(Br)c1cccc(C=O)c1CC(=O)O
InChIInChI=1S/C12H11BrO4/c1-7(15)12(13)9-4-2-3-8(6-14)10(9)5-11(16)17/h2-4,6,12H,5H2,1H3,(H,16,17)
InChIKeyAFIZTTDWLKUFHJ-UHFFFAOYSA-N
MW299.12 g/mol
LogP2.15
Rot. Bonds5

About 2-[2-(1-bromo-2-oxopropyl)-6-formylphenyl]acetic acid

2-[2-(1-bromo-2-oxopropyl)-6-formylphenyl]acetic acid (PubChem CID 170837352) has the molecular formula C12H11BrO4 and a molecular weight of 299.12 g/mol. Its IUPAC name is 2-[2-(1-bromo-2-oxopropyl)-6-formylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(1-bromo-2-oxopropyl)-6-formylphenyl]acetic acid
PubChem CID170837352
Molecular FormulaC12H11BrO4
Molecular Weight299.12 g/mol
Exact Mass297.98
IUPAC Name2-[2-(1-bromo-2-oxopropyl)-6-formylphenyl]acetic acid
SMILESCC(=O)C(Br)c1cccc(C=O)c1CC(=O)O
InChIInChI=1S/C12H11BrO4/c1-7(15)12(13)9-4-2-3-8(6-14)10(9)5-11(16)17/h2-4,6,12H,5H2,1H3,(H,16,17)
InChIKeyAFIZTTDWLKUFHJ-UHFFFAOYSA-N
XLogP2.15
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-bromo-2-oxopropyl)-6-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 170837328
1-bromo-1-[3-(bromomethyl)-2-ethylphenyl]propan-2-one
CID 131495674
1-bromo-1-(2-ethyl-3-sulfanylphenyl)propan-2-one
CID 131093606
1-bromo-1-[2-(bromomethyl)-3-hydroxyphenyl]propan-2-one
CID 131030464
(E)-3-[3-(1-bromo-2-oxopropyl)-2-(cyanomethyl)phenyl]prop-2-enoic acid
CID 134650079
1-bromo-1-[2-(chloromethyl)-3-hydroxyphenyl]propan-2-one
CID 130983745
1-bromo-1-[2-(bromomethyl)-3-chlorophenyl]propan-2-one
CID 131118990
2-(2-bromo-3-formylphenyl)acetic acid
CID 175440752
1-bromo-1-(2-ethylphenyl)propan-2-one
CID 130785743
2-(1-bromo-2-oxopropyl)-6-(hydroxymethyl)benzoic acid
CID 131303123
1-bromo-1-[2-(chloromethyl)-3-fluorophenyl]propan-2-one
CID 130781651
2-[2-formyl-6-(hydroxymethoxy)phenyl]acetic acid
CID 172805291

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-bromo-2-oxopropyl)-6-formylphenyl]acetic acid?
The IUPAC name of 2-[2-(1-bromo-2-oxopropyl)-6-formylphenyl]acetic acid (CID 170837352) is 2-[2-(1-bromo-2-oxopropyl)-6-formylphenyl]acetic acid.
What is the SMILES notation for 2-[2-(1-bromo-2-oxopropyl)-6-formylphenyl]acetic acid?
The canonical SMILES for 2-[2-(1-bromo-2-oxopropyl)-6-formylphenyl]acetic acid is CC(=O)C(Br)c1cccc(C=O)c1CC(=O)O.
What is the InChIKey of 2-[2-(1-bromo-2-oxopropyl)-6-formylphenyl]acetic acid?
The InChIKey is AFIZTTDWLKUFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO4/c1-7(15)12(13)9-4-2-3-8(6-14)10(9)5-11(16)17/h2-4,6,12H,5H2,1H3,(H,16,17).
What are the key properties of 2-[2-(1-bromo-2-oxopropyl)-6-formylphenyl]acetic acid?
2-[2-(1-bromo-2-oxopropyl)-6-formylphenyl]acetic acid has a molecular weight of 299.12 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-bromo-2-oxopropyl)-6-formylphenyl]acetic acid is sourced from PubChem (CID 170837352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).