| CAS Number | 1415819-82-7 |
| Catalog Number | AG009X8J(AGN-PC-0WADWQ) |
| Chemical Name | Methyl 4-(tert-butylamino)-3-nitrobenzoate |
| IUPAC Name | methyl 4-(tert-butylamino)-3-nitrobenzoate |
| InChI | InChI=1S/C12H16N2O4/c1-12(2,3)13-9-6-5-8(11(15)18-4)7-10(9)14(16)17/h5-7,13H,1-4H3 |
| InChI Key | LQHHRDVSGWRLCR-UHFFFAOYSA-N |
| MDL Number | MFCD22586696 |
| Molecular Formula | C12H16N2O4 |
| Molecular Weight | 252.2664 |
| SMILES | COC(=O)c1ccc(c(c1)[N+](=O)[O-])NC(C)(C)C |
| Synonyms | Methyl 4-(tert-butylamino)-3-nitrobenzoate,
1415819-82-7,
SCHEMBL17184409,
ZINC95496038,
V3112,
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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