| CAS Number | 568574-79-8 |
| Catalog Number | AG019IDW |
| Chemical Name | 3-{1-[(2-chlorophenyl)methyl]-2,5-dimethyl-1H-pyrrol-3-yl}-3-oxopropanenitrile |
| IUPAC Name | 3-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile |
| InChI | InChI=1S/C16H15ClN2O/c1-11-9-14(16(20)7-8-18)12(2)19(11)10-13-5-3-4-6-15(13)17/h3-6,9H,7,10H2,1-2H3 |
| InChI Key | OASXNLRYSLJZSS-UHFFFAOYSA-N |
| MDL Number | MFCD04608613 |
| Molecular Formula | C16H15ClN2O |
| Molecular Weight | 286.7561 |
| SMILES | CC1N(CC2=C(Cl)C=CC=C2)C(C)=C(C(CC#N)=O)C=1 |
| Synonyms | 3-{1-[(2-chlorophenyl)methyl]-2,5-dimethyl-1H-pyrrol-3-yl}-3-oxopropanenitrile,
568574-79-8,
EN300-06460,
3-[1-(2-Chloro-benzyl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxo-propionitrile,
AC1M7RJN,
AC1Q2HLF,
CTK7C9383,
HMS1760H03,
ZINC3331318,
AKOS034466124,
MCULE-3945829270,
NE26789,
SR-01000044620,
SR-01000044620-1,
Z56926605,
3-[1-[(2-chlorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile,
ZINC03331318,
CID2447381,
|
| Complexity | 403 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 286.087g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 286.759g/mol |
| Monoisotopic Mass | 286.087g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 45.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number