| CAS Number | 1255574-90-3 |
| Catalog Number | AG000NUX(AGN-PC-0WAF2Y) |
| Chemical Name | t-Butyl 2-cyano-2-(5-nitropyridin-2(1H)-ylidene)acetate |
| IUPAC Name | tert-butyl (2E)-2-cyano-2-(5-nitro-1H-pyridin-2-ylidene)acetate |
| InChI | InChI=1S/C12H13N3O4/c1-12(2,3)19-11(16)9(6-13)10-5-4-8(7-14-10)15(17)18/h4-5,7,14H,1-3H3/b10-9+ |
| InChI Key | GMFFWYZEYQEJDE-MDZDMXLPSA-N |
| MDL Number | MFCD17214297 |
| Molecular Formula | C12H13N3O4 |
| Molecular Weight | 263.2493 |
| SMILES | N#CC(=C1NC=C(C=C1)[N+](=O)[O-])C(=O)OC(C)(C)C |
| Synonyms | 1255574-90-3,
tert-Butyl 2-cyano-2-(5-nitropyridin-2(1H)-ylidene)acetate,
T-BUTYL 2-CYANO-2-(5-NITROPYRIDIN-2(1H)-YLIDENE)ACETATE,
MFCD17214297,
ZINC65337538,
AKOS015908304,
AJ-115215,
AX8229828,
B-3709,
I14-25010,
|
| Complexity | 550 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 263.091g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 263.253g/mol |
| Monoisotopic Mass | 263.091g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 108A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number