| CAS Number | 80065-99-2 |
| Catalog Number | AG00559V(AGN-PC-0NJ7UO) |
| Chemical Name | 3-Pyridinecarbonitrile, 1,2-dihydro-6-(2-methylpropyl)-2-oxo- |
| IUPAC Name | 6-(2-methylpropyl)-2-oxo-1H-pyridine-3-carbonitrile |
| InChI | InChI=1S/C10H12N2O/c1-7(2)5-9-4-3-8(6-11)10(13)12-9/h3-4,7H,5H2,1-2H3,(H,12,13) |
| InChI Key | XFALEPMMKPRCIU-UHFFFAOYSA-N |
| MDL Number | MFCD22375156 |
| Molecular Formula | C10H12N2O |
| Molecular Weight | 176.2151 |
| SMILES | CC(CC1NC(=O)C(C#N)=CC=1)C |
| Synonyms | 80065-99-2,
3-Pyridinecarbonitrile, 1,2-dihydro-6-(2-methylpropyl)-2-oxo-,
SCHEMBL9341183,
6-isobutyl-3-cyano-2-pyridone,
CTK3E6073,
DTXSID70500800,
XFALEPMMKPRCIU-UHFFFAOYSA-N,
2-hydroxy-6-isobutylnicotinonitrile,
ZINC39239477,
AKOS015997370,
6-isobutyl-1,2-dihydro-2-oxo-3-cyanopyridine,
2-hydroxy-6-(2-methyl-propyl)-pyridine-3-carbonitrile,
6-(2-Methylpropyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile,
6-(2-methylpropyl)-2-oxo-1H-pyridine-3-carbonitrile,
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| Complexity | 328 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 176.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 176.219g/mol |
| Monoisotopic Mass | 176.095g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 52.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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