2-(2-chloro-3-methylphenyl)-2-oxoacetic acid

C9H7ClO3 — CID 90395230

IUPAC2-(2-chloro-3-methylphenyl)-2-oxoacetic acid
SMILESCc1cccc(C(=O)C(=O)O)c1Cl
InChIInChI=1S/C9H7ClO3/c1-5-3-2-4-6(7(5)10)8(11)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyVGYGNDZPFAFCKE-UHFFFAOYSA-N
MW198.60 g/mol
LogP1.92
Rot. Bonds2

About 2-(2-chloro-3-methylphenyl)-2-oxoacetic acid

2-(2-chloro-3-methylphenyl)-2-oxoacetic acid (PubChem CID 90395230) has the molecular formula C9H7ClO3 and a molecular weight of 198.60 g/mol. Its IUPAC name is 2-(2-chloro-3-methylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-chloro-3-methylphenyl)-2-oxoacetic acid
PubChem CID90395230
Molecular FormulaC9H7ClO3
Molecular Weight198.60 g/mol
Exact Mass198.01
IUPAC Name2-(2-chloro-3-methylphenyl)-2-oxoacetic acid
SMILESCc1cccc(C(=O)C(=O)O)c1Cl
InChIInChI=1S/C9H7ClO3/c1-5-3-2-4-6(7(5)10)8(11)9(12)13/h2-4H,1H3,(H,12,13)
InChIKeyVGYGNDZPFAFCKE-UHFFFAOYSA-N
XLogP1.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.60
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2-chloro-3-methylphenyl)-2-oxoacetic 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 2-(2-chloro-3-methylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(2-chloro-3-methylphenyl)-2-oxoacetic acid (CID 90395230) is 2-(2-chloro-3-methylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-chloro-3-methylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(2-chloro-3-methylphenyl)-2-oxoacetic acid is Cc1cccc(C(=O)C(=O)O)c1Cl.
What is the InChIKey of 2-(2-chloro-3-methylphenyl)-2-oxoacetic acid?
The InChIKey is VGYGNDZPFAFCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO3/c1-5-3-2-4-6(7(5)10)8(11)9(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 2-(2-chloro-3-methylphenyl)-2-oxoacetic acid?
2-(2-chloro-3-methylphenyl)-2-oxoacetic acid has a molecular weight of 198.60 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-methylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 90395230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).