| CAS Number | 42038-85-7 |
| Catalog Number | AG019F2M |
| Chemical Name | 2,6-dioxocyclohexane-1-carbonitrile |
| IUPAC Name | 2,6-dioxocyclohexane-1-carbonitrile |
| InChI | InChI=1S/C7H7NO2/c8-4-5-6(9)2-1-3-7(5)10/h5H,1-3H2 |
| InChI Key | DKSUSVSHXVOWDZ-UHFFFAOYSA-N |
| MDL Number | MFCD15195182 |
| Molecular Formula | C7H7NO2 |
| Molecular Weight | 137.1360 |
| SMILES | O=C1CCCC(=O)C1C#N |
| Synonyms | 2,6-dioxocyclohexanecarbonitrile,
2,6-dioxocyclohexane-1-carbonitrile,
42038-85-7,
2-cyano-1,3-cyclohexanedione,
SCHEMBL8077900,
DKSUSVSHXVOWDZ-UHFFFAOYSA-N,
MFCD15195182,
AKOS003188019,
ZINC102346750,
CS-0060052,
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| Complexity | 207 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 137.048g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 137.138g/mol |
| Monoisotopic Mass | 137.048g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 57.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0 |
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Certificate of Analysis
Lot Number