| CAS Number | 887594-04-9 |
| Catalog Number | AG004B9W(AGN-PC-0VNU2R) |
| Chemical Name | 3-Pyridinepropanenitrile,5-bromo-b-oxo- |
| IUPAC Name | 3-(5-bromopyridin-3-yl)-3-oxopropanenitrile |
| InChI | InChI=1S/C8H5BrN2O/c9-7-3-6(4-11-5-7)8(12)1-2-10/h3-5H,1H2 |
| InChI Key | MIXBXJZVCUVVCI-UHFFFAOYSA-N |
| MDL Number | MFCD06656812 |
| Molecular Formula | C8H5BrN2O |
| Molecular Weight | 225.0421 |
| SMILES | N#CCC(C1=CC(Br)=CN=C1)=O |
| Synonyms | 887594-04-9,
3-(5-Bromopyridin-3-yl)-3-oxopropanenitrile,
5-Bromo-beta-oxo-3-pyridinepropanenitrile,
5-bromo-?-oxo-3-Pyridinepropanenitrile,
3-Pyridinepropanenitrile,5-bromo-b-oxo-,
3-(5-BROMO-PYRIDIN-3-YL)-3-OXO-PROPIONITRILE,
PubChem12099,
CTK5G1794,
DTXSID10700761,
FD6077,
MFCD06656812,
ZINC44563832,
5-bromo-|A-oxo-3-Pyridinepropanenitrile,
AS-49284,
BC003635,
3-(5-bromopyridin-3-yl)-3-oxopropanitrile,
FT-0604231,
5-Bromo-beta-oxo-3-pyridinepropanenitrile;3-(5-bromopyridin-3-yl)-3-oxopropanenitrile,
A10657,
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| Complexity | 220 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 223.959g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 225.045g/mol |
| Monoisotopic Mass | 223.959g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 53.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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