| CAS Number | 1345728-75-7 |
| Catalog Number | AG01DYOL |
| Chemical Name | 2-(4,5,6,7-Tetrahydro-1H-1,3-benzodiazol-2-yl)acetonitrile |
| IUPAC Name | 2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)acetonitrile |
| InChI | InChI=1S/C9H11N3/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-5H2,(H,11,12) |
| InChI Key | YHBMWHDTJMBDKE-UHFFFAOYSA-N |
| MDL Number | MFCD26691669 |
| Molecular Formula | C9H11N3 |
| Molecular Weight | 161.2037 |
| SMILES | N#CCC1NC2=C(CCCC2)N=1 |
| Synonyms | 1345728-75-7,
2-(4,5,6,7-tetrahydro-1H-1,3-benzodiazol-2-yl)acetonitrile,
1H-Benzimidazole-2-acetonitrile, 4,5,6,7-tetrahydro-,
SCHEMBL7711700,
YHBMWHDTJMBDKE-UHFFFAOYSA-N,
AKOS023154739,
4,5,6,7-tetrahydro-1H-benzimidazol-2-yl acetonitrile,
|
| Complexity | 205 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 161.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 161.208g/mol |
| Monoisotopic Mass | 161.095g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 52.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
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Lot Number