| CAS Number | 442563-59-9 |
| Catalog Number | AG00DY35(AGN-PC-0786PU) |
| Chemical Name | 1H-Pyrrole-3-carboxylic acid, 5-formyl-2-methyl- (9CI) |
| IUPAC Name | 5-formyl-2-methyl-1H-pyrrole-3-carboxylic acid |
| InChI | InChI=1S/C7H7NO3/c1-4-6(7(10)11)2-5(3-9)8-4/h2-3,8H,1H3,(H,10,11) |
| InChI Key | IJVWRAVKIZYREQ-UHFFFAOYSA-N |
| MDL Number | MFCD18810349 |
| Molecular Formula | C7H7NO3 |
| Molecular Weight | 153.1354 |
| SMILES | O=C(C1=C(C)NC(C=O)=C1)O |
| Synonyms | 5-formyl-2-methyl-1H-pyrrole-3-carboxylic acid,
442563-59-9,
CTK1D5383,
1H-Pyrrole-3-carboxylic acid, 5-formyl-2-methyl- (9CI),
DTXSID50660330,
ZINC37624312,
AKOS022504764,
1H-Pyrrole-3-carboxylicacid, 5-formyl-2-methyl-,
F2147-2088,
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| Complexity | 181 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 153.043g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 153.137g/mol |
| Monoisotopic Mass | 153.043g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 70.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.4 |
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Certificate of Analysis
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