| CAS Number | 204142-42-7 |
| Catalog Number | AG00BIFX(AGN-PC-015LL4) |
| Chemical Name | N-(3-Cyanophenyl)-2,5-dimethylpyrrole |
| IUPAC Name | 3-(2,5-dimethylpyrrol-1-yl)benzonitrile |
| InChI | InChI=1S/C13H12N2/c1-10-6-7-11(2)15(10)13-5-3-4-12(8-13)9-14/h3-8H,1-2H3 |
| InChI Key | NBJROBAUWGQJGQ-UHFFFAOYSA-N |
| MDL Number | MFCD09063237 |
| Molecular Formula | C13H12N2 |
| Molecular Weight | 196.2478 |
| SMILES | N#Cc1cccc(c1)n1c(C)ccc1C |
| Synonyms | N-(3-Cyanophenyl)-2,5-dimethylpyrrole,
204142-42-7,
3-(2,5-dimethyl-1H-pyrrol-1-yl)benzonitrile,
STK360935,
ZINC10337346,
AKOS003398106,
MCULE-5294890983,
3-(2,5-dimethylpyrrolyl)benzenecarbonitrile,
ST4134897,
V4217,
3-(2,5-Dimethyl-1H-pyrrole-1-yl)benzonitrile,
C13H12N2,
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| Complexity | 255 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 196.1g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 196.253g/mol |
| Monoisotopic Mass | 196.1g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 28.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number