| CAS Number | 145640-15-9 |
| Catalog Number | AG001D8X(AGN-PC-00453O) |
| Chemical Name | 4-Nitro-5(2H)-isoxazolone Pyridinium Salt |
| IUPAC Name | 4-nitro-2H-1,2-oxazol-5-one;pyridine |
| InChI | InChI=1S/C5H5N.C3H2N2O4/c1-2-4-6-5-3-1;6-3-2(5(7)8)1-4-9-3/h1-5H;1,4H |
| InChI Key | CBUGMUJYFOVCQX-UHFFFAOYSA-N |
| MDL Number | MFCD30475659 |
| Molecular Formula | C8H7N3O4 |
| Molecular Weight | 209.1589 |
| SMILES | O=C1C([N+]([O-])=O)=CNO1.C2=NC=CC=C2 |
| Synonyms | 145640-15-9,
4-Nitro-5(2H)-isoxazolone Pyridinium Salt,
5(2H)-Isoxazolone, 4-nitro-, compd. with pyridine (1:1),
ACMC-20n4lx,
CTK0E9498,
DTXSID10569895,
4-Nitro-1,2-oxazol-5(2H)-one--pyridine (1/1),
4-nitro-2H-1,2-oxazol-5-one,pyridine,
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| Complexity | 221 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 209.044g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 209.161g/mol |
| Monoisotopic Mass | 209.044g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 97A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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