3-bromo-2-(1-chloro-2-oxopropyl)benzoic acid

C10H8BrClO3 — CID 131376598

IUPAC3-bromo-2-(1-chloro-2-oxopropyl)benzoic acid
SMILESCC(=O)C(Cl)c1c(Br)cccc1C(=O)O
InChIInChI=1S/C10H8BrClO3/c1-5(13)9(12)8-6(10(14)15)3-2-4-7(8)11/h2-4,9H,1H3,(H,14,15)
InChIKeyFOZYQYBBPSFLNQ-UHFFFAOYSA-N
MW291.53 g/mol
LogP3.02
Rot. Bonds3

About 3-bromo-2-(1-chloro-2-oxopropyl)benzoic acid

3-bromo-2-(1-chloro-2-oxopropyl)benzoic acid (PubChem CID 131376598) has the molecular formula C10H8BrClO3 and a molecular weight of 291.53 g/mol. Its IUPAC name is 3-bromo-2-(1-chloro-2-oxopropyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(1-chloro-2-oxopropyl)benzoic acid
PubChem CID131376598
Molecular FormulaC10H8BrClO3
Molecular Weight291.53 g/mol
Exact Mass289.93
IUPAC Name3-bromo-2-(1-chloro-2-oxopropyl)benzoic acid
SMILESCC(=O)C(Cl)c1c(Br)cccc1C(=O)O
InChIInChI=1S/C10H8BrClO3/c1-5(13)9(12)8-6(10(14)15)3-2-4-7(8)11/h2-4,9H,1H3,(H,14,15)
InChIKeyFOZYQYBBPSFLNQ-UHFFFAOYSA-N
XLogP3.02
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(1-chloro-2-oxopropyl)benzoic acid?
The IUPAC name of 3-bromo-2-(1-chloro-2-oxopropyl)benzoic acid (CID 131376598) is 3-bromo-2-(1-chloro-2-oxopropyl)benzoic acid.
What is the SMILES notation for 3-bromo-2-(1-chloro-2-oxopropyl)benzoic acid?
The canonical SMILES for 3-bromo-2-(1-chloro-2-oxopropyl)benzoic acid is CC(=O)C(Cl)c1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-(1-chloro-2-oxopropyl)benzoic acid?
The InChIKey is FOZYQYBBPSFLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClO3/c1-5(13)9(12)8-6(10(14)15)3-2-4-7(8)11/h2-4,9H,1H3,(H,14,15).
What are the key properties of 3-bromo-2-(1-chloro-2-oxopropyl)benzoic acid?
3-bromo-2-(1-chloro-2-oxopropyl)benzoic acid has a molecular weight of 291.53 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(1-chloro-2-oxopropyl)benzoic acid is sourced from PubChem (CID 131376598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).