3-(3,5-dichlorophenyl)-2-oxopropanoic acid

C9H6Cl2O3 — CID 60790009

IUPAC3-(3,5-dichlorophenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H6Cl2O3/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-2,4H,3H2,(H,13,14)
InChIKeyAIWZBFDXFOBWOM-UHFFFAOYSA-N
MW233.05 g/mol
LogP2.19
Rot. Bonds3

About 3-(3,5-dichlorophenyl)-2-oxopropanoic acid

3-(3,5-dichlorophenyl)-2-oxopropanoic acid (PubChem CID 60790009) has the molecular formula C9H6Cl2O3 and a molecular weight of 233.05 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-2-oxopropanoic acid
PubChem CID60790009
Molecular FormulaC9H6Cl2O3
Molecular Weight233.05 g/mol
Exact Mass231.97
IUPAC Name3-(3,5-dichlorophenyl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C9H6Cl2O3/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-2,4H,3H2,(H,13,14)
InChIKeyAIWZBFDXFOBWOM-UHFFFAOYSA-N
XLogP2.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.05
LogP ≤ 52.19
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-(3,5-dichlorophenyl)-2-oxopropanoic acid?
The IUPAC name of 3-(3,5-dichlorophenyl)-2-oxopropanoic acid (CID 60790009) is 3-(3,5-dichlorophenyl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-2-oxopropanoic acid?
The canonical SMILES for 3-(3,5-dichlorophenyl)-2-oxopropanoic acid is O=C(O)C(=O)Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-2-oxopropanoic acid?
The InChIKey is AIWZBFDXFOBWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O3/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-2,4H,3H2,(H,13,14).
What are the key properties of 3-(3,5-dichlorophenyl)-2-oxopropanoic acid?
3-(3,5-dichlorophenyl)-2-oxopropanoic acid has a molecular weight of 233.05 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-2-oxopropanoic acid is sourced from PubChem (CID 60790009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).