| CAS Number | 565174-27-8 |
| Catalog Number | AG019IBZ |
| Chemical Name | 3-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxopropanenitrile |
| IUPAC Name | 3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile |
| InChI | InChI=1S/C15H13ClN2O/c1-10-9-14(15(19)7-8-17)11(2)18(10)13-5-3-12(16)4-6-13/h3-6,9H,7H2,1-2H3 |
| InChI Key | LIYAMILFMNETHF-UHFFFAOYSA-N |
| MDL Number | MFCD03986067 |
| Molecular Formula | C15H13ClN2O |
| Molecular Weight | 272.7295 |
| SMILES | CC1N(C2=CC=C(Cl)C=C2)C(C)=C(C(CC#N)=O)C=1 |
| Synonyms | 3-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxopropanenitrile,
565174-27-8,
EN300-06293,
3-[1-(4-Chloro-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-3-oxo-propionitrile,
AC1Q2HLA,
AC1M82C7,
CTK7C9379,
ZINC3361065,
AKOS034465593,
MCULE-2192950229,
NE33012,
SR-01000043552,
SR-01000043552-1,
Z56917407,
3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile,
ZINC03361065,
CID2478622,
|
| Complexity | 381 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 272.072g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 272.732g/mol |
| Monoisotopic Mass | 272.072g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 45.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
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Certificate of Analysis
Lot Number