| CAS Number | 1199-64-0 |
| Catalog Number | AG01ALE2(AGN-PC-0NZZS6) |
| Chemical Name | 1H-PYRROLE-2,5-DICARBOXYLIC ACID, MONOMETHYL ESTER |
| IUPAC Name | 5-methoxycarbonyl-1H-pyrrole-2-carboxylic acid |
| InChI | InChI=1S/C7H7NO4/c1-12-7(11)5-3-2-4(8-5)6(9)10/h2-3,8H,1H3,(H,9,10) |
| InChI Key | RSCFOPAKJCCZNX-UHFFFAOYSA-N |
| MDL Number | MFCD12402324 |
| Molecular Formula | C7H7NO4 |
| Molecular Weight | 169.1348 |
| SMILES | O=C(OC)C1=CC=C(C(O)=O)N1 |
| Synonyms | 5-(methoxycarbonyl)-1H-pyrrole-2-carboxylic acid,
1199-64-0,
1h-pyrrole-2,5-dicarboxylic acid monomethyl ester,
SCHEMBL1422945,
RSCFOPAKJCCZNX-UHFFFAOYSA-N,
ZINC14684356,
AKOS022637815,
1H-Pyrrole-2,5-dicarboxylic acid 2-methyl ester,
Z2189283444,
|
| Complexity | 204 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 169.038g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 169.136g/mol |
| Monoisotopic Mass | 169.038g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 79.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
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Certificate of Analysis
Lot Number