| CAS Number | 926199-53-3 |
| Catalog Number | AG01C0BA |
| Chemical Name | 5-nitro-2-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid |
| IUPAC Name | 5-nitro-2-(tetrazol-1-yl)benzoic acid |
| InChI | InChI=1S/C8H5N5O4/c14-8(15)6-3-5(13(16)17)1-2-7(6)12-4-9-10-11-12/h1-4H,(H,14,15) |
| InChI Key | IFMXTXSCYARSKJ-UHFFFAOYSA-N |
| MDL Number | MFCD09047082 |
| Molecular Formula | C8H5N5O4 |
| Molecular Weight | 235.1564 |
| SMILES | OC(C1=C(N2N=NN=C2)C=CC([N+]([O-])=O)=C1)=O |
| Synonyms | 5-nitro-2-(1H-1,2,3,4-tetrazol-1-yl)benzoic acid,
926199-53-3,
CTK7I6855,
ZINC21968578,
AKOS000130629,
5-NITRO-2-(1H-TETRAZOL-1-YL)BENZOIC ACID,
Z2696621688,
|
| Complexity | 320 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 235.034g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 235.159g/mol |
| Monoisotopic Mass | 235.034g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 127A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number