| CAS Number | 90916-02-2 |
| Catalog Number | AG00IGCF(AGN-PC-09ZKUQ) |
| Chemical Name | Benzeneacetic acid, 4-(acetylamino)-3-nitro- |
| IUPAC Name | 2-(4-acetamido-3-nitrophenyl)acetic acid |
| InChI | InChI=1S/C10H10N2O5/c1-6(13)11-8-3-2-7(5-10(14)15)4-9(8)12(16)17/h2-4H,5H2,1H3,(H,11,13)(H,14,15) |
| InChI Key | GNUOPHZTNJHKLK-UHFFFAOYSA-N |
| MDL Number | MFCD16620204 |
| Molecular Formula | C10H10N2O5 |
| Molecular Weight | 238.1968 |
| SMILES | OC(=O)Cc1ccc(c(c1)[N+](=O)[O-])NC(=O)C |
| Synonyms | 2-(4-Acetamido-3-nitrophenyl)acetic acid,
90916-02-2,
MFCD16620204,
ZINC90197037,
Benzeneacetic acid, 4-(acetylamino)-3-nitro-,
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| Complexity | 325 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 238.059g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 238.199g/mol |
| Monoisotopic Mass | 238.059g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 112A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
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Certificate of Analysis
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