| CAS Number | 88485-83-0 |
| Catalog Number | AG01BI1B(AGN-PC-0VLT7Y) |
| Chemical Name | 2-(4-chlorophenyl)-4,4-dimethyl-3-oxopentanenitrile |
| IUPAC Name | 2-(4-chlorophenyl)-4,4-dimethyl-3-oxopentanenitrile |
| InChI | InChI=1S/C13H14ClNO/c1-13(2,3)12(16)11(8-15)9-4-6-10(14)7-5-9/h4-7,11H,1-3H3 |
| InChI Key | ZJAKCKIJOPNELJ-UHFFFAOYSA-N |
| MDL Number | MFCD11208643 |
| Molecular Formula | C13H14ClNO |
| Molecular Weight | 235.7094 |
| SMILES | CC(C(C(C1=CC=C(Cl)C=C1)C#N)=O)(C)C |
| Synonyms | 2-(4-chlorophenyl)-4,4-dimethyl-3-oxopentanenitrile,
88485-83-0,
SCHEMBL10686874,
AKOS009352445,
|
| Complexity | 302 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 235.076g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 235.711g/mol |
| Monoisotopic Mass | 235.076g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 40.9A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
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