| CAS Number | 100869-86-1 |
| Catalog Number | AG01BU0H |
| Chemical Name | 2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)acetonitrile |
| IUPAC Name | 2-(2,5-dimethyl-1-phenylpyrrol-3-yl)acetonitrile |
| InChI | InChI=1S/C14H14N2/c1-11-10-13(8-9-15)12(2)16(11)14-6-4-3-5-7-14/h3-7,10H,8H2,1-2H3 |
| InChI Key | SWDMDUBGKMTRLK-UHFFFAOYSA-N |
| MDL Number | MFCD07345669 |
| Molecular Formula | C14H14N2 |
| Molecular Weight | 210.2744 |
| SMILES | CC1N(C2=CC=CC=C2)C(C)=C(CC#N)C=1 |
| Synonyms | 2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)acetonitrile,
100869-86-1,
AC1OXTH4,
ZINC6588711,
AKOS022304711,
MCULE-5953651688,
2-(2,5-dimethyl-1-phenylpyrrol-3-yl)acetonitrile,
Z104378234,
ZINC06588711,
CID8005205,
|
| Complexity | 272 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 210.116g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 210.28g/mol |
| Monoisotopic Mass | 210.116g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 28.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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Certificate of Analysis
Lot Number