3-(2,5-dichloro-4-methylanilino)-2,2-dimethyl-3-oxopropanoic acid

C12H13Cl2NO3 — CID 104727936

IUPAC3-(2,5-dichloro-4-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCc1cc(Cl)c(NC(=O)C(C)(C)C(=O)O)cc1Cl
InChIInChI=1S/C12H13Cl2NO3/c1-6-4-8(14)9(5-7(6)13)15-10(16)12(2,3)11(17)18/h4-5H,1-3H3,(H,15,16)(H,17,18)
InChIKeyRZGOFWYFNUUVHV-UHFFFAOYSA-N
MW290.15 g/mol
LogP3.35
Rot. Bonds3

About 3-(2,5-dichloro-4-methylanilino)-2,2-dimethyl-3-oxopropanoic acid

3-(2,5-dichloro-4-methylanilino)-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 104727936) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is 3-(2,5-dichloro-4-methylanilino)-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,5-dichloro-4-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
PubChem CID104727936
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name3-(2,5-dichloro-4-methylanilino)-2,2-dimethyl-3-oxopropanoic acid
SMILESCc1cc(Cl)c(NC(=O)C(C)(C)C(=O)O)cc1Cl
InChIInChI=1S/C12H13Cl2NO3/c1-6-4-8(14)9(5-7(6)13)15-10(16)12(2,3)11(17)18/h4-5H,1-3H3,(H,15,16)(H,17,18)
InChIKeyRZGOFWYFNUUVHV-UHFFFAOYSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dichloro-4-methylphenyl)-2-(ethylamino)-2-methylpropanamide
CID 104727045
N-(2,5-dichloro-4-methylphenyl)acetamide
CID 112703957
2-(2,5-dichloro-4-methylanilino)-2-oxoacetic acid
CID 104727934
3-[(2,5-dichloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 104727671
4-(2,5-dichloro-4-methylanilino)-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 104725932
3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821167
N-(2,5-dichloro-4-methylphenyl)benzamide
CID 115761007
2-cyano-N-(2,5-dichloro-4-methylphenyl)-2-propylpentanamide
CID 104727193
(2S)-2-amino-N-(2,5-dichloro-4-methylphenyl)-3-methylbutanamide
CID 104727039
N-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-2-methylpropanamide
CID 115178606
4-amino-N-(2,5-dichloro-4-methylphenyl)-4-methylpentanamide
CID 104727177
(3Z)-3-amino-N-(2-bromo-5-chloro-4-methylphenyl)-3-hydroxyimino-2,2-dimethylpropanamide
CID 104724954

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichloro-4-methylanilino)-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-(2,5-dichloro-4-methylanilino)-2,2-dimethyl-3-oxopropanoic acid (CID 104727936) is 3-(2,5-dichloro-4-methylanilino)-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,5-dichloro-4-methylanilino)-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-(2,5-dichloro-4-methylanilino)-2,2-dimethyl-3-oxopropanoic acid is Cc1cc(Cl)c(NC(=O)C(C)(C)C(=O)O)cc1Cl.
What is the InChIKey of 3-(2,5-dichloro-4-methylanilino)-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is RZGOFWYFNUUVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c1-6-4-8(14)9(5-7(6)13)15-10(16)12(2,3)11(17)18/h4-5H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-(2,5-dichloro-4-methylanilino)-2,2-dimethyl-3-oxopropanoic acid?
3-(2,5-dichloro-4-methylanilino)-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 290.15 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichloro-4-methylanilino)-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 104727936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).