| CAS Number | 42780-92-7 |
| Catalog Number | AG01BVIB |
| Chemical Name | 2-[1-(3,5-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]acetonitrile |
| IUPAC Name | 2-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]acetonitrile |
| InChI | InChI=1S/C16H18N2/c1-11-7-12(2)9-16(8-11)18-13(3)10-15(5-6-17)14(18)4/h7-10H,5H2,1-4H3 |
| InChI Key | DOYKUUHPBUSIAG-UHFFFAOYSA-N |
| MDL Number | MFCD16320405 |
| Molecular Formula | C16H18N2 |
| Molecular Weight | 238.3275 |
| SMILES | CC1N(C2=CC(C)=CC(C)=C2)C(C)=C(CC#N)C=1 |
| Synonyms | 2-[1-(3,5-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]acetonitrile,
42780-92-7,
ZINC41280586,
|
| Complexity | 319 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 238.147g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 238.334g/mol |
| Monoisotopic Mass | 238.147g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 28.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
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