chempirical

3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid

C11H7Cl2NO3CAS 3919-76-4272.08 g/mol

Open in Covalent MOL file
ONClClOOH
Aryl halideCarboxylic acid

Properties

Molecular formula
C11H7Cl2NO3
Molar mass
272.08 g/mol
Exact mass
270.9803 Da
Melting point
220–221 °C
logP
3.65Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
3919-76-4
SMILES
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O
InChIKey
WQXUUMUOERZZAE-UHFFFAOYSA-N
InChI
InChI=1S/C11H7Cl2NO3/c1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H,15,16)

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Names and synonyms

4 names
  • 4-Isoxazolecarboxylic acid, 3-(2,6-dichlorophenyl)-5-methyl-
  • 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarboxylic acid
  • 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolylcarboxylic acid
  • 5-Methyl-3-(2,6-dichlorophenyl)isoxazole-4-carboxylic acid

Work with 3-(2,6-Dichlorophenyl)-5-methylisoxazole-4-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carboxylic acid3919-74-281 % similar 3-(2-Chlorophenyl)-5-methyl-4-isoxazolecarboxylic acid23598-72-376 % similar 3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolecarbonyl chloride4462-55-969 % similar 5-Methyl-3-phenylisoxazole-4-carboxylic acid1136-45-468 % similar 3-(2-Chloro-6-fluorophenyl)-5-methylisoxazole-4-carbonyl chloride69399-79-757 % similar 3-(2-Chlorophenyl)-5-methylisoxazole-4-carbonyl chloride25629-50-952 % similar 3,5-Dimethyl-4-isoxazolecarboxylic acid2510-36-351 % similar 2-Chloro-6-methylbenzoic acid21327-86-650 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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