2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid

C9H7Cl2NO3 — CID 104727934

IUPAC2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid
SMILESCc1cc(Cl)c(NC(=O)C(=O)O)cc1Cl
InChIInChI=1S/C9H7Cl2NO3/c1-4-2-6(11)7(3-5(4)10)12-8(13)9(14)15/h2-3H,1H3,(H,12,13)(H,14,15)
InChIKeyUYBBJPAWAPELOU-UHFFFAOYSA-N
MW248.06 g/mol
LogP2.32
Rot. Bonds1

About 2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid

2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid (PubChem CID 104727934) has the molecular formula C9H7Cl2NO3 and a molecular weight of 248.06 g/mol. Its IUPAC name is 2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid
PubChem CID104727934
Molecular FormulaC9H7Cl2NO3
Molecular Weight248.06 g/mol
Exact Mass246.98
IUPAC Name2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid
SMILESCc1cc(Cl)c(NC(=O)C(=O)O)cc1Cl
InChIInChI=1S/C9H7Cl2NO3/c1-4-2-6(11)7(3-5(4)10)12-8(13)9(14)15/h2-3H,1H3,(H,12,13)(H,14,15)
InChIKeyUYBBJPAWAPELOU-UHFFFAOYSA-N
XLogP2.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.06
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(2,5-dichloro-4-methylanilino)-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

Related Compounds

N-(2,5-dichloro-4-methylphenyl)acetamide
CID 112703957
2-[4,5-dichloro-2-(oxaloamino)anilino]-2-oxoacetic acid
CID 15300494
N-(2,5-dichloro-4-methylphenyl)benzamide
CID 115761007
3-(2,5-dichloro-4-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 104727936
2-(5-chloro-4-methoxy-2-methylanilino)-2-oxoacetic acid
CID 82497514
N-(2,5-dichloro-4-methylphenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 104727779
N-(2,5-dichloro-4-methylphenyl)-2-(ethylamino)acetamide
CID 104727030
(2S)-2-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbutanamide
CID 104727039
(2R)-2-[(2,5-dichloro-4-methylphenyl)carbamoylamino]butanedioic acid
CID 104727737
3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 104727671
2-chloro-N-(2,5-dichloro-4-methylphenyl)-5-hydroxybenzamide
CID 106502134
4-bromo-N-(2,5-dichloro-4-methylphenyl)benzamide
CID 113445906

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid?
The IUPAC name of 2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid (CID 104727934) is 2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid.
What is the SMILES notation for 2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid?
The canonical SMILES for 2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid is Cc1cc(Cl)c(NC(=O)C(=O)O)cc1Cl.
What is the InChIKey of 2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid?
The InChIKey is UYBBJPAWAPELOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO3/c1-4-2-6(11)7(3-5(4)10)12-8(13)9(14)15/h2-3H,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid?
2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid has a molecular weight of 248.06 g/mol, XLogP of 2.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid is sourced from PubChem (CID 104727934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).