| CAS Number | 1187396-04-8 |
| Catalog Number | AG01EH8O |
| Chemical Name | 1-[2-(Isopropylamino)-5-nitrophenyl]ethanone |
| IUPAC Name | 1-[5-nitro-2-(propan-2-ylamino)phenyl]ethanone |
| InChI | InChI=1S/C11H14N2O3/c1-7(2)12-11-5-4-9(13(15)16)6-10(11)8(3)14/h4-7,12H,1-3H3 |
| InChI Key | VHJADRQNKYOCLD-UHFFFAOYSA-N |
| MDL Number | MFCD31648740 |
| Molecular Formula | C11H14N2O3 |
| Molecular Weight | 222.2405 |
| SMILES | CC(Nc1ccc(cc1C(=O)C)[N+](=O)[O-])C |
| Synonyms | 1-[2-(Isopropylamino)-5-nitrophenyl]ethanone,
1187396-04-8,
2'-(Isopropylamino)-5'-nitroacetophenone,
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| Complexity | 273 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 222.1g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 222.244g/mol |
| Monoisotopic Mass | 222.1g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 74.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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Certificate of Analysis
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