chempirical

5-Phenylisoxazole-3-carboxylic acid

C10H7NO3CAS 14441-90-8189.17 g/mol

Open in Covalent MOL file
NOOOH
Carboxylic acid

Properties

Molecular formula
C10H7NO3
Molar mass
189.17 g/mol
Exact mass
189.0426 Da
logP
2.04Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
2

Identifiers

CAS number
14441-90-8
SMILES
C1=CC=C(C=C1)C2=CC(=NO2)C(=O)O
InChIKey
XJYOBHXWBRKOQO-UHFFFAOYSA-N
InChI
InChI=1S/C10H7NO3/c12-10(13)8-6-9(14-11-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • 5-Phenyl-3-isoxazolecarboxylic acid

Work with 5-Phenylisoxazole-3-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

5-(4-Chlorophenyl)isoxazole-3-carboxylic acid33282-22-370 % similar 5-(4-Fluorophenyl)-3-isoxazolecarboxylic acid33282-24-570 % similar Ethyl 5-phenylisoxazole-3-carboxylate7063-99-253 % similar 5-Methyl-3-isoxazolecarboxylic acid3405-77-451 % similar 5-Phenyl-1H-pyrazole-3-carboxylic acid1134-49-251 % similar 2-Methyl-5-phenylfuran-3-carboxylic acid108124-17-051 % similar 5-Methyl-3-phenylisoxazole-4-carboxylic acid1136-45-447 % similar [1,1′-Biphenyl]-3-carboxylic acid716-76-745 % similar

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

Same formula

1,4-Dihydro-4-oxoquinoline-2-carboxylic acid13593-94-7 1,4-Dihydro-4-oxo-3-quinolinecarboxylic acid13721-01-2 3-Phenyl-5-isoxazolecarboxylic acid14442-12-7 Indole-3-glyoxylic acid1477-49-2 8-Hydroxyquinoline-2-carboxylic acid1571-30-8 2-Hydroxycinchoninic acid15733-89-8 α-Cyano-4-hydroxycinnamic acid28166-41-8 1,3-Dihydro-1,3-dioxo-2H-isoindole-2-acetaldehyde2913-97-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook