| CAS Number | 1420800-35-6 |
| Catalog Number | AG009X84(AGN-PC-0WADTQ) |
| Chemical Name | Methyl 3-(t-butylamino)-4-nitrobenzoate |
| IUPAC Name | methyl 3-(tert-butylamino)-4-nitrobenzoate |
| InChI | InChI=1S/C12H16N2O4/c1-12(2,3)13-9-7-8(11(15)18-4)5-6-10(9)14(16)17/h5-7,13H,1-4H3 |
| InChI Key | IWZHUQWSAMFOTQ-UHFFFAOYSA-N |
| MDL Number | MFCD22689079 |
| Molecular Formula | C12H16N2O4 |
| Molecular Weight | 252.2664 |
| SMILES | COC(=O)c1ccc(c(c1)NC(C)(C)C)[N+](=O)[O-] |
| Synonyms | Methyl 3-(t-butylamino)-4-nitrobenzoate,
1420800-35-6,
ZINC95217820,
V3158,
C12H16N2O4,
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| Complexity | 319 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 252.111g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 252.27g/mol |
| Monoisotopic Mass | 252.111g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 84.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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Certificate of Analysis
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