3-(4-Methylphenyl)isoxazole-4-carboxylic acid

HCID 58828797

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1ccc(-c2nocc2C(=O)O)cc1
InChIKey: RZKLIIBXFNPTSC-UHFFFAOYSA-N
Molecular formula: C11H9NO3
Average molar mass: 203.19 g/mol

Names & identifiers

Preferred name: 3-(4-Methylphenyl)isoxazole-4-carboxylic acid
IUPAC: 3-(4-methylphenyl)-1,2-oxazole-4-carboxylic acid

Names & synonyms

839717-99-63-(4-methylphenyl)isoxazole-4-carboxylic acid3-(4-methylphenyl)-1,2-oxazole-4-carboxylic acidSCHEMBL402939RZKLIIBXFNPTSC-UHFFFAOYSA-N3-p-tolyl-isoxazole-4-carboxylic acid3-(p-Tolyl)isoxazole-4-carboxylic acidDB-303893

Database identifiers

PubChem CID: 58828797

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 236

Related reactions

18 records

New reaction record

HRID 110538As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 110930As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 300473As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 833639As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 956763As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1128638As reactantTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 1201827As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1446278As reactantuspto-grants-2010_02

Linked notes

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