| CAS Number | 80139-11-3 |
| Catalog Number | AG00G7WV(AGN-PC-0WQYEJ) |
| Chemical Name | 4-Cyano-4-(2-pyridinyl)cyclohexanone |
| IUPAC Name | 4-oxo-1-pyridin-2-ylcyclohexane-1-carbonitrile |
| InChI | InChI=1S/C12H12N2O/c13-9-12(6-4-10(15)5-7-12)11-3-1-2-8-14-11/h1-3,8H,4-7H2 |
| InChI Key | RYGXCMJMVYJVGM-UHFFFAOYSA-N |
| MDL Number | MFCD11849773 |
| Molecular Formula | C12H12N2O |
| Molecular Weight | 200.2365 |
| SMILES | O=C1CCC(C2=NC=CC=C2)(C#N)CC1 |
| Synonyms | 80139-11-3,
4-OXO-1-(2-PYRIDINYL)CYCLOHEXANECARBONITRILE,
4-oxo-1-(pyridin-2-yl)cyclohexanecarbonitrile,
4-Cyano-4-(2-pyridinyl)cyclohexanone,
SCHEMBL142383,
DTXSID40444343,
RYGXCMJMVYJVGM-UHFFFAOYSA-N,
MFCD11849773,
ZINC66055234,
AKOS022646472,
Cyclohexanecarbonitrile, 4-oxo-1-(2-pyridinyl)-,
CID10750537,
4-oxo-1-pyridin-2-yl-cyclohexane-1-carbonitrile,
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| Complexity | 292 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 200.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 200.241g/mol |
| Monoisotopic Mass | 200.095g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 53.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number