| CAS Number | 1048914-26-6 |
| Catalog Number | AG00IWR4(AGN-PC-0WAZLS) |
| Chemical Name | 3-nitro-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine |
| IUPAC Name | 3-nitro-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine |
| InChI | InChI=1S/C8H4F3N3O2/c9-8(10,11)4-1-5-6(14(15)16)3-13-7(5)12-2-4/h1-3H,(H,12,13) |
| InChI Key | DVZJILBDNDRDCF-UHFFFAOYSA-N |
| MDL Number | MFCD11100250 |
| Molecular Formula | C8H4F3N3O2 |
| Molecular Weight | 231.1315 |
| SMILES | FC(F)(F)C1(=CN=C2(NC=C(C2(=C1))[N+](=O)[O-])) |
| Synonyms | 3-nitro-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine,
1048914-26-6,
CTK5I2108,
nitrotrifluoromethylpyrrolobpyridine,
KS-000025FX,
ZX-RL000109,
MFCD11100250,
SBB097716,
ZINC22995868,
AKOS005072541,
GC-0759,
MCULE-8677371732,
RP13293,
PC200328,
TR-064902,
3-nitro-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine,
|
| Complexity | 291 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 231.026g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 231.134g/mol |
| Monoisotopic Mass | 231.026g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 74.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number