| CAS Number | 36131-48-3 |
| Catalog Number | AG019ESK |
| Chemical Name | Ethyl 5-formyl-3-nitro-1H-pyrrole-2-carboxylate |
| IUPAC Name | ethyl 5-formyl-3-nitro-1H-pyrrole-2-carboxylate |
| InChI | InChI=1S/C8H8N2O5/c1-2-15-8(12)7-6(10(13)14)3-5(4-11)9-7/h3-4,9H,2H2,1H3 |
| InChI Key | GLXXCDACRPXMQK-UHFFFAOYSA-N |
| MDL Number | MFCD28681758 |
| Molecular Formula | C8H8N2O5 |
| Molecular Weight | 212.1595 |
| SMILES | CCOC(=O)c1[nH]c(C=O)cc1[N+]([O-])=O |
| Synonyms | 36131-48-3,
ethyl 5-formyl-3-nitro-1H-pyrrole-2-carboxylate,
1H-Pyrrole-2-carboxylic acid, 5-formyl-3-nitro-, ethyl ester,
MFCD28681758,
CS-0062130,
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| Complexity | 275 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 212.043g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 212.161g/mol |
| Monoisotopic Mass | 212.043g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 105A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
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Certificate of Analysis
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