| CAS Number | 27295-99-4 |
| Catalog Number | AG01BD5X(AGN-PC-03VSO5) |
| Chemical Name | 2-(Isoquinolin-1-yl)acetonitrile |
| IUPAC Name | 2-isoquinolin-1-ylacetonitrile |
| InChI | InChI=1S/C11H8N2/c12-7-5-11-10-4-2-1-3-9(10)6-8-13-11/h1-4,6,8H,5H2 |
| InChI Key | PPNHQDSOMMJMTG-UHFFFAOYSA-N |
| MDL Number | MFCD12401138 |
| Molecular Formula | C11H8N2 |
| Molecular Weight | 168.1946 |
| SMILES | N#CCC1=C2C(C=CC=C2)=CC=N1 |
| Synonyms | 2-(isoquinolin-1-yl)acetonitrile,
1-Isoquinolineacetonitrile,
27295-99-4,
isoquinolineacetonitrile,
SCHEMBL3678568,
ZINC96300666,
AKOS017517847,
MCULE-1025893253,
NE44374,
Z1827897964,
N/A,
|
| Complexity | 215 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 168.069g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 168.199g/mol |
| Monoisotopic Mass | 168.069g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 36.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number