| CAS Number | 1240620-56-7 |
| Catalog Number | AG000LHS(AGN-PC-0WD09P) |
| Chemical Name | 4-Oxo-1-(4-Pyridinyl)Cyclohexanecarbonitrile |
| IUPAC Name | 4-oxo-1-pyridin-4-ylcyclohexane-1-carbonitrile |
| InChI | InChI=1S/C12H12N2O/c13-9-12(5-1-11(15)2-6-12)10-3-7-14-8-4-10/h3-4,7-8H,1-2,5-6H2 |
| InChI Key | LLQHEIIYYFSOMF-UHFFFAOYSA-N |
| MDL Number | MFCD16988822 |
| Molecular Formula | C12H12N2O |
| Molecular Weight | 200.2365 |
| SMILES | O=C1CCC(C2=CC=NC=C2)(C#N)CC1 |
| Synonyms | 1240620-56-7,
4-oxo-1-(pyridin-4-yl)cyclohexanecarbonitrile,
4-OXO-1-(4-PYRIDINYL)CYCLOHEXANECARBONITRILE,
4-Oxo-1-(pyridin-4-yl)cyclohexane-1-carbonitrile,
DTXSID10695042,
MFCD16988822,
ZINC66055236,
AKOS023255951,
AS-38203,
AB0076855,
AX8220347,
X-3175,
Cyclohexanecarbonitrile, 4-oxo-1-(4-pyridinyl)-,
4-Methylcyclohexanone, 98%,
4-oxo-1-pyridin-4-ylcyclohexane-1-carbonitrile,
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| Complexity | 286 |
| 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 | 0.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number