| CAS Number | 177595-29-8 |
| Catalog Number | AG01A1J7 |
| Chemical Name | 5-[(2-nitrophenyl)methyl]-1H-1,2,3,4-tetrazole |
| IUPAC Name | 5-[(2-nitrophenyl)methyl]-2H-tetrazole |
| InChI | InChI=1S/C8H7N5O2/c14-13(15)7-4-2-1-3-6(7)5-8-9-11-12-10-8/h1-4H,5H2,(H,9,10,11,12) |
| InChI Key | QTFPZDIGKYZDMI-UHFFFAOYSA-N |
| MDL Number | MFCD11156004 |
| Molecular Formula | C8H7N5O2 |
| Molecular Weight | 205.1735 |
| SMILES | [O-][N+](C1=C(CC2NN=NN=2)C=CC=C1)=O |
| Synonyms | 5-[(2-nitrophenyl)methyl]-1H-1,2,3,4-tetrazole,
SCHEMBL9057515,
ZINC20077631,
AKOS000261849,
177595-29-8,
|
| Complexity | 232 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 205.06g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 205.177g/mol |
| Monoisotopic Mass | 205.06g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 100A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
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Certificate of Analysis
Lot Number