| CAS Number | 1609494-01-0 |
| Catalog Number | AG01F82B(AGN-PC-3H498J) |
| Chemical Name | 2-(4-Nitrophenyl)-1H-anthra[1,2-d]imidazole-6,11-dione |
| IUPAC Name | 2-(4-nitrophenyl)-6a,10a-dihydro-3H-naphtho[3,2-e]benzimidazole-6,11-dione |
| InChI | InChI=1S/C21H13N3O4/c25-19-13-3-1-2-4-14(13)20(26)17-15(19)9-10-16-18(17)23-21(22-16)11-5-7-12(8-6-11)24(27)28/h1-10,13-14H,(H,22,23) |
| InChI Key | FUWHSUBEUWFXTG-UHFFFAOYSA-N |
| MDL Number | MFCD20265335 |
| Molecular Formula | C21H13N3O4 |
| Molecular Weight | 371.3456 |
| SMILES | O=C1C2C=CC=CC2C(=O)c2c1c1nc([nH]c1cc2)c1ccc(cc1)[N+](=O)[O-] |
| Synonyms | 1609494-01-0,
2-(4-Nitrophenyl)-1H-anthra[1,2-d]imidazole-6,11-dione,
|
| Complexity | 749 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 371.091g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 371.352g/mol |
| Monoisotopic Mass | 371.091g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 109A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
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