| CAS Number | 716316-20-0 |
| Catalog Number | AG00IC6I(AGN-PC-0JE0RB) |
| Chemical Name | 1H-Imidazole-1-carboxylic acid, 4-nitro-, 1,1-dimethylethyl ester |
| IUPAC Name | tert-butyl 4-nitroimidazole-1-carboxylate |
| InChI | InChI=1S/C8H11N3O4/c1-8(2,3)15-7(12)10-4-6(9-5-10)11(13)14/h4-5H,1-3H3 |
| InChI Key | OAUBECNLEORJTN-UHFFFAOYSA-N |
| MDL Number | MFCD20039783 |
| Molecular Formula | C8H11N3O4 |
| Molecular Weight | 213.1906 |
| SMILES | O=C(N1C=C([N+]([O-])=O)N=C1)OC(C)(C)C |
| Synonyms | tert-Butyl 4-nitro-1H-imidazole-1-carboxylate,
716316-20-0,
CTK2H3509,
DTXSID10825463,
MFCD20039783,
ZINC90469415,
4-Nitro-1H-imidazole-1-carboxylic acid tert-butyl ester,
1H-Imidazole-1-carboxylic acid, 4-nitro-, 1,1-dimethylethyl ester,
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| Complexity | 268 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 213.075g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 213.193g/mol |
| Monoisotopic Mass | 213.075g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 89.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
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Certificate of Analysis
Lot Number