3-(4-chlorophenyl)-2-oxopropanoic acid

C9H7ClO3 — CID 580535

IUPAC3-(4-chlorophenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C9H7ClO3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13)
InChIKeyVRYUGTMBOLOQTA-UHFFFAOYSA-N
MW198.60 g/mol
LogP1.54
Rot. Bonds3

About 3-(4-chlorophenyl)-2-oxopropanoic acid

3-(4-chlorophenyl)-2-oxopropanoic acid (PubChem CID 580535) has the molecular formula C9H7ClO3 and a molecular weight of 198.60 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-oxopropanoic acid
PubChem CID580535
Molecular FormulaC9H7ClO3
Molecular Weight198.60 g/mol
Exact Mass198.01
IUPAC Name3-(4-chlorophenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C9H7ClO3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13)
InChIKeyVRYUGTMBOLOQTA-UHFFFAOYSA-N
XLogP1.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.60
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-2-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-oxopropanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-oxopropanoic acid (CID 580535) is 3-(4-chlorophenyl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-oxopropanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-oxopropanoic acid is O=C(O)C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-oxopropanoic acid?
The InChIKey is VRYUGTMBOLOQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4H,5H2,(H,12,13).
What are the key properties of 3-(4-chlorophenyl)-2-oxopropanoic acid?
3-(4-chlorophenyl)-2-oxopropanoic acid has a molecular weight of 198.60 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-oxopropanoic acid is sourced from PubChem (CID 580535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).