| CAS Number | 61892-80-6 |
| Catalog Number | AG00IAXR(AGN-PC-0JDR7H) |
| Chemical Name | 1-Acetyl-3-ethyl-4-methyl-1H-pyrrol-2(5H)-one |
| EC Number | 612-596-5 |
| IUPAC Name | 1-acetyl-4-ethyl-3-methyl-2H-pyrrol-5-one |
| InChI | InChI=1S/C9H13NO2/c1-4-8-6(2)5-10(7(3)11)9(8)12/h4-5H2,1-3H3 |
| InChI Key | WZPUHXJJUYXZBZ-UHFFFAOYSA-N |
| MDL Number | MFCD27998015 |
| Molecular Formula | C9H13NO2 |
| Molecular Weight | 167.2050 |
| SMILES | CCC1=C(C)CN(C(C)=O)C1=O |
| UNII | 6OOR808FZ3 |
| Synonyms | 61892-80-6,
1-Acetyl-3-ethyl-4-methyl-1H-pyrrol-2(5H)-one,
UNII-6OOR808FZ3,
6OOR808FZ3,
CTK2D0605,
DTXSID70813260,
MFCD27998015,
AKOS027254722,
ZINC206135923,
AS-49470,
1-Acetyl-3-ethyl-1,5-dihydro-4-methyl-2H-pyrrol-2-one,
1-Acetyl-3-ethyl-4-methyl-1,5-dihydro-2H-pyrrol-2-one,
2H-Pyrrol-2-one, 1-acetyl-1,5-dihydro-3-ethyl-4-methyl-,
2H-Pyrrol-2-one, 1-acetyl-3-ethyl-1,5-dihydro-4-methyl-,
1-acetyl-4-ethyl-3-methyl-2H-pyrrol-5-one,
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| Complexity | 266 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 167.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 167.208g/mol |
| Monoisotopic Mass | 167.095g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 37.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.3 |
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Certificate of Analysis
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