Basic information
- CAS
209731-54-4- Standard SMILES
COCc1onc(-c2cccc(C#N)c2)c1C(=O)OC- InChIKey
QCVXXLOQJGODGS-UHFFFAOYSA-N- Molecular formula
- C14H12N2O4
- Average molar mass
- 272.26 g/mol
- Monoisotopic mass
- 272.07970687
Names & identifiers
- Preferred name
- Methyl 3-(3-cyanophenyl)-5-(methoxymethyl)isoxazole-4-carboxylate
- IUPAC
- methyl 3-(3-cyanophenyl)-5-(methoxymethyl)-1,2-oxazole-4-carboxylate
- English name
- 4-Isoxazolecarboxylicacid,3-(3-cyanophenyl)-5-(methoxymethyl)-,methylester(9CI)
- Molecular formula
- C14H12N2O4
- Molecular weight
- 272.26
Names & synonyms
SCHEMBL6283143QCVXXLOQJGODGS-UHFFFAOYSA-NMethyl 3-(3-cyanophenyl)-5-(methoxymethyl)isoxazole-4-carboxylate4-Isoxazolecarboxylic acid, 3-(3-cyanophenyl)-5-(methoxymethyl)-, methyl ester4-Isoxazolecarboxylicacid,3-(3-cyanophenyl)-5-(methoxymethyl)-,methylester(9CI)
Database identifiers
- CAS
209731-54-4- PubChem CID
- 22282425
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 85.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 392
Physicochemical properties
- Boiling point
- 465 · 465.0±45.0 °C(Predicted)
- Density
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- pka
- -5.99 · -5.99±0.50(Predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
2 records
Compound notes
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