| CAS Number | 1064458-79-2 |
| Catalog Number | AG01BA5U |
| Chemical Name | 3-Methylisoxazole-4-carbaldehyde |
| IUPAC Name | 3-methyl-1,2-oxazole-4-carbaldehyde |
| InChI | InChI=1S/C5H5NO2/c1-4-5(2-7)3-8-6-4/h2-3H,1H3 |
| InChI Key | GIZWEMLWGDLZLZ-UHFFFAOYSA-N |
| MDL Number | MFCD10700235 |
| Molecular Formula | C5H5NO2 |
| Molecular Weight | 111.0987 |
| SMILES | CC1C(C=O)=CON=1 |
| Synonyms | 3-methylisoxazole-4-carbaldehyde,
3-methyl-1,2-oxazole-4-carbaldehyde,
1064458-79-2,
SCHEMBL2515469,
ZINC20443659,
AKOS006305603,
|
| Complexity | 94.4 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 111.032g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 111.1g/mol |
| Monoisotopic Mass | 111.032g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 43.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.2 |
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