4,5-dibromo-1H-pyrrole-2-carbonitrile
PubChem CID: 324098
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4,5-dibromo-1H-pyrrole-2-carbonitrile, 34649-19-9, DTXSID70314747, NSC288037, 4,5-dibromo-2-cyanopyrrole, SCHEMBL9564379, DTXCID60265870, DIBROMOPYRROLE-2-NITRILE (AN), NSC-288037, SB62570 |
|---|---|
| Topological Polar Surface Area | 39.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-dibromo-1H-pyrrole-2-carbonitrile |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C5H2Br2N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNVJCGBSMPWVIT-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -3.491 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.418 |
| Compound Name | 4,5-dibromo-1H-pyrrole-2-carbonitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 249.856 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 247.858 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 249.89 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.362847711111111 |
| Inchi | InChI=1S/C5H2Br2N2/c6-4-1-3(2-8)9-5(4)7/h1,9H |
| Smiles | C1=C(NC(=C1Br)Br)C#N |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Vestita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cestrum Nocturnum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Monochaetum Vulcanicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rhododendron Ovatum (Plant) Rel Props:Source_db:cmaup_ingredients