| CAS Number | 923156-08-5 |
| Catalog Number | AG01B5CA |
| Chemical Name | 4-[(3-methylbutan-2-yl)amino]-3-nitrobenzamide |
| IUPAC Name | 4-(3-methylbutan-2-ylamino)-3-nitrobenzamide |
| InChI | InChI=1S/C12H17N3O3/c1-7(2)8(3)14-10-5-4-9(12(13)16)6-11(10)15(17)18/h4-8,14H,1-3H3,(H2,13,16) |
| InChI Key | MDELJFHRIBKNIT-UHFFFAOYSA-N |
| MDL Number | MFCD08870901 |
| Molecular Formula | C12H17N3O3 |
| Molecular Weight | 251.2817 |
| SMILES | CC(C(NC1=C([N+]([O-])=O)C=C(C(N)=O)C=C1)C)C |
| Synonyms | 4-[(3-methylbutan-2-yl)amino]-3-nitrobenzamide,
923156-08-5,
AKOS005878331,
MCULE-5512296999,
SEL14352855,
EN300-300201,
Z31098831,
|
| Complexity | 314 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 251.127g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 251.286g/mol |
| Monoisotopic Mass | 251.127g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 101A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
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Certificate of Analysis
Lot Number