| CAS Number | 221311-44-0 |
| Catalog Number | AG00BHDX(AGN-PC-0WBKIJ) |
| Chemical Name | 2-Methyl-3-Oxo-3,4-Dihydro-2H-Benzo[B][1,4]Oxazine-6-Carbaldehyde |
| IUPAC Name | 2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde |
| InChI | InChI=1S/C10H9NO3/c1-6-10(13)11-8-4-7(5-12)2-3-9(8)14-6/h2-6H,1H3,(H,11,13) |
| InChI Key | HOJDHYZTFHESMH-UHFFFAOYSA-N |
| MDL Number | MFCD11597827 |
| Molecular Formula | C10H9NO3 |
| Molecular Weight | 191.1834 |
| SMILES | CC1C(NC2=C(O1)C=CC(C=O)=C2)=O |
| Synonyms | 221311-44-0,
2-Methyl-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carbaldehyde,
SCHEMBL532347,
HOJDHYZTFHESMH-UHFFFAOYSA-N,
2-methyl-3-oxo-3,4-dihydro-2h-1,4-benzoxazine-6-carbaldehyde,
AKOS009334255,
MCULE-1712305978,
6-Formyl-2-methyl-2H-1,4-benzoxazin-3-one,
2-Methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde,
3,4-dihydro-2-methyl-3-oxo-2H-benzo[b][1,4]oxazine-6-carbaldehyde,
|
| Complexity | 254 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 191.058g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 191.186g/mol |
| Monoisotopic Mass | 191.058g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 55.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number