| CAS Number | 548777-18-0 |
| Catalog Number | AG00DXYH(AGN-PC-0SI6QI) |
| Chemical Name | 1-(4-Pentyn-1-yl)-1H-pyrrole-2,5-dione |
| IUPAC Name | 1-pent-4-ynylpyrrole-2,5-dione |
| InChI | InChI=1S/C9H9NO2/c1-2-3-4-7-10-8(11)5-6-9(10)12/h1,5-6H,3-4,7H2 |
| InChI Key | FSPVKZBWXHAPHU-UHFFFAOYSA-N |
| MDL Number | MFCD18810128 |
| Molecular Formula | C9H9NO2 |
| Molecular Weight | 163.1733 |
| SMILES | O=C(C=C1)N(CCCC#C)C1=O |
| Synonyms | 548777-18-0,
1-(pent-4-yn-1-yl)-2,5-dihydro-1H-pyrrole-2,5-dione,
SCHEMBL797328,
ZINC38457958,
1H-Pyrrole-2,5-dione,1-(4-pentynyl)-(9CI),
1-pent-4-ynylpyrrole-2,5-dione,
CID10285816,
1H-Pyrrole-2,5-dione, 1-(4-pentynyl)- (9CI),
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| Complexity | 264 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 163.063g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 163.176g/mol |
| Monoisotopic Mass | 163.063g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 37.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
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Certificate of Analysis
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