| CAS Number | 412035-58-6 |
| Catalog Number | AG00D7PQ(AGN-PC-0WCO00) |
| Chemical Name | 1-Methyl-5-nitro-6-oxo-1,6-dihydropyridine-3-carboxylic acid |
| IUPAC Name | 1-methyl-5-nitro-6-oxopyridine-3-carboxylic acid |
| InChI | InChI=1S/C7H6N2O5/c1-8-3-4(7(11)12)2-5(6(8)10)9(13)14/h2-3H,1H3,(H,11,12) |
| InChI Key | BBJSGJKJMAIEAJ-UHFFFAOYSA-N |
| MDL Number | MFCD11986788 |
| Molecular Formula | C7H6N2O5 |
| Molecular Weight | 198.1329 |
| SMILES | CN1C(=O)C([N+]([O-])=O)=CC(C(O)=O)=C1 |
| Synonyms | 1-Methyl-5-nitro-6-oxo-1,6-dihydropyridine-3-carboxylic acid,
412035-58-6,
SCHEMBL16489427,
ZINC26422738,
AKOS005208530,
MCULE-6799752914,
L-3860,
1-methyl-5-nitro-6-oxopyridine-3-carboxylic acid,
F2147-0231,
3-pyridinecarboxylic acid,1,6-dihydro-1-methyl-5-nitro-6-oxo-,
3-Pyridinecarboxylic acid, 1,6-dihydro-1-methyl-5-nitro-6-oxo- (9CI),
|
| Complexity | 376 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 198.028g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 198.134g/mol |
| Monoisotopic Mass | 198.028g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 103A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number