| CAS Number | 561052-28-6 |
| Catalog Number | AG00IA0K(AGN-PC-0SKDHK) |
| Chemical Name | 4-Nitrophenyl 3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxylate |
| IUPAC Name | (4-nitrophenyl) 4-ethyl-3-methyl-5-oxo-2H-pyrrole-1-carboxylate |
| InChI | InChI=1S/C14H14N2O5/c1-3-12-9(2)8-15(13(12)17)14(18)21-11-6-4-10(5-7-11)16(19)20/h4-7H,3,8H2,1-2H3 |
| InChI Key | AVQHVWOFLIYDEQ-UHFFFAOYSA-N |
| MDL Number | MFCD29059404 |
| Molecular Formula | C14H14N2O5 |
| Molecular Weight | 290.2714 |
| SMILES | CCC1=C(C)CN(C1=O)C(=O)Oc1ccc(cc1)[N+](=O)[O-] |
| Synonyms | 4-Nitrophenyl 3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxylate,
561052-28-6,
SCHEMBL5476922,
MFCD29059404,
ZINC139835448,
CS-0037607,
1H-Pyrrole-1-carboxylic acid, 3-ethyl-2,5-dihydro-4-methyl-2-oxo-,4-nitrophenyl ester,
CID11346802,
(4-nitrophenyl) 3-ethyl-4-methyl-2-oxo-5H-pyrrole-1-carboxylate,
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| Complexity | 486 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 290.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 290.275g/mol |
| Monoisotopic Mass | 290.09g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 92.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
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Certificate of Analysis
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