| CAS Number | 1090361-16-2 |
| Catalog Number | AG01DHB2 |
| Chemical Name | 1-(4-acetylpiperazin-1-yl)-2-(4-nitrophenyl)ethan-1-one |
| IUPAC Name | 1-(4-acetylpiperazin-1-yl)-2-(4-nitrophenyl)ethanone |
| InChI | InChI=1S/C14H17N3O4/c1-11(18)15-6-8-16(9-7-15)14(19)10-12-2-4-13(5-3-12)17(20)21/h2-5H,6-10H2,1H3 |
| InChI Key | WMULZNDMBQZROG-UHFFFAOYSA-N |
| MDL Number | MFCD10664873 |
| Molecular Formula | C14H17N3O4 |
| Molecular Weight | 291.3025 |
| SMILES | CC(=O)N1CCN(CC1)C(=O)Cc1ccc(cc1)[N+]([O-])=O |
| Synonyms | Ethanone, 1-(4-acetyl-1-piperazinyl)-2-(4-nitrophenyl)-,
1090361-16-2,
ZINC12930417,
AKOS007998242,
MCULE-8904386042,
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| Complexity | 405 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 291.122g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 291.307g/mol |
| Monoisotopic Mass | 291.122g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 86.4A^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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