| CAS Number | 78331-73-4 |
| Catalog Number | AG01A17T(AGN-PC-0WO0GY) |
| Chemical Name | 5-(methoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid |
| IUPAC Name | 5-methoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid |
| InChI | InChI=1S/C9H11NO4/c1-4-6(8(11)12)5(2)10-7(4)9(13)14-3/h10H,1-3H3,(H,11,12) |
| InChI Key | UGNGWWQMFJZVSA-UHFFFAOYSA-N |
| MDL Number | MFCD22392205 |
| Molecular Formula | C9H11NO4 |
| Molecular Weight | 197.1879 |
| SMILES | COC(C1=C(C)C(C(O)=O)=C(C)N1)=O |
| Synonyms | 5-(methoxycarbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid,
78331-73-4,
ZINC83254813,
AKOS023770590,
MCULE-8651852554,
NE19133,
Z1459946427,
|
| Complexity | 253 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 197.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 197.19g/mol |
| Monoisotopic Mass | 197.069g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 79.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
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