| CAS Number | 932702-14-2 |
| Catalog Number | AG01ABQE |
| Chemical Name | 1-tert-butyl 3-ethyl 2-(3-nitropyridin-4-yl)propanedioate |
| IUPAC Name | 3-O-tert-butyl 1-O-ethyl 2-(3-nitropyridin-4-yl)propanedioate |
| InChI | InChI=1S/C14H18N2O6/c1-5-21-12(17)11(13(18)22-14(2,3)4)9-6-7-15-8-10(9)16(19)20/h6-8,11H,5H2,1-4H3 |
| InChI Key | DYROSYKMPSCHIP-UHFFFAOYSA-N |
| MDL Number | MFCD26407688 |
| Molecular Formula | C14H18N2O6 |
| Molecular Weight | 310.3025 |
| SMILES | CCOC(C(C1=C([N+]([O-])=O)C=NC=C1)C(OC(C)(C)C)=O)=O |
| Synonyms | 1-tert-butyl 3-ethyl 2-(3-nitropyridin-4-yl)propanedioate,
932702-14-2,
SCHEMBL15649573,
DYROSYKMPSCHIP-UHFFFAOYSA-N,
AKOS033559724,
MCULE-9927647986,
Z1704693798,
1-(tert-butyl) 3-ethyl 2-(3-nitropyridin-4-yl)malonate,
|
| Complexity | 426 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 310.116g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 310.306g/mol |
| Monoisotopic Mass | 310.116g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 111A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number