3-(2-bromophenyl)-2-oxopropanoic acid

C9H7BrO3 — CID 14171747

IUPAC3-(2-bromophenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1ccccc1Br
InChIInChI=1S/C9H7BrO3/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13)
InChIKeyLPTGSFCWLPDCIT-UHFFFAOYSA-N
MW243.06 g/mol
LogP1.65
Rot. Bonds3

About 3-(2-bromophenyl)-2-oxopropanoic acid

3-(2-bromophenyl)-2-oxopropanoic acid (PubChem CID 14171747) has the molecular formula C9H7BrO3 and a molecular weight of 243.06 g/mol. Its IUPAC name is 3-(2-bromophenyl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-bromophenyl)-2-oxopropanoic acid
PubChem CID14171747
Molecular FormulaC9H7BrO3
Molecular Weight243.06 g/mol
Exact Mass241.96
IUPAC Name3-(2-bromophenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1ccccc1Br
InChIInChI=1S/C9H7BrO3/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13)
InChIKeyLPTGSFCWLPDCIT-UHFFFAOYSA-N
XLogP1.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-2-oxopropanoic acid?
The IUPAC name of 3-(2-bromophenyl)-2-oxopropanoic acid (CID 14171747) is 3-(2-bromophenyl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(2-bromophenyl)-2-oxopropanoic acid?
The canonical SMILES for 3-(2-bromophenyl)-2-oxopropanoic acid is O=C(O)C(=O)Cc1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-2-oxopropanoic acid?
The InChIKey is LPTGSFCWLPDCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO3/c10-7-4-2-1-3-6(7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13).
What are the key properties of 3-(2-bromophenyl)-2-oxopropanoic acid?
3-(2-bromophenyl)-2-oxopropanoic acid has a molecular weight of 243.06 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-2-oxopropanoic acid is sourced from PubChem (CID 14171747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).