| CAS Number | 1176031-20-1 |
| Catalog Number | AG01A94C(AGN-PC-0WOVGM) |
| Chemical Name | 2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]acetonitrile |
| IUPAC Name | 2-(2-propan-2-ylbenzimidazol-1-yl)acetonitrile |
| InChI | InChI=1S/C12H13N3/c1-9(2)12-14-10-5-3-4-6-11(10)15(12)8-7-13/h3-6,9H,8H2,1-2H3 |
| InChI Key | KULAWHHVYHMVIY-UHFFFAOYSA-N |
| MDL Number | MFCD06444850 |
| Molecular Formula | C12H13N3 |
| Molecular Weight | 199.2517 |
| SMILES | CC(C1N(CC#N)C2=C(C=CC=C2)N=1)C |
| Synonyms | 2-[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]acetonitrile,
EN300-64152,
1176031-20-1,
STL511223,
ZINC31936356,
AKOS016338329,
MCULE-4408652586,
NE18497,
[2-(propan-2-yl)-1H-benzimidazol-1-yl]acetonitrile,
|
| Complexity | 265 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 199.111g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 199.257g/mol |
| Monoisotopic Mass | 199.111g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 41.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number