| CAS Number | 92722-00-4 |
| Catalog Number | AG01ANEU(AGN-PC-0NFTGN) |
| Chemical Name | 2-methyl-5-nitro-1-(propan-2-yl)-1H-1,3-benzodiazole |
| IUPAC Name | 2-methyl-5-nitro-1-propan-2-ylbenzimidazole |
| InChI | InChI=1S/C11H13N3O2/c1-7(2)13-8(3)12-10-6-9(14(15)16)4-5-11(10)13/h4-7H,1-3H3 |
| InChI Key | JXWCDQWCVRFCMT-UHFFFAOYSA-N |
| MDL Number | MFCD29034252 |
| Molecular Formula | C11H13N3O2 |
| Molecular Weight | 219.2398 |
| SMILES | CC(N1C2=C(C=C([N+]([O-])=O)C=C2)N=C1C)C |
| Synonyms | 92722-00-4,
1-isopropyl-2-methyl-5-nitrobenzimidazole,
ZINC38236228,
AKOS023169973,
1-Isopropyl-2-methyl-5-nitro-1H-benzimidazole,
2-methyl-5-nitro-1-(propan-2-yl)-1H-1,3-benzodiazole,
CID11096107,
2-methyl-5-nitro-1-propan-2-yl-benzoimidazole,
|
| Complexity | 277 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 219.101g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 219.244g/mol |
| Monoisotopic Mass | 219.101g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 63.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
Lot Number