| CAS Number | 1824433-84-2 |
| Catalog Number | AG01EJOA |
| Chemical Name | 2-(1,4-dioxan-2-yl)acetonitrile |
| IUPAC Name | 2-(1,4-dioxan-2-yl)acetonitrile |
| InChI | InChI=1S/C6H9NO2/c7-2-1-6-5-8-3-4-9-6/h6H,1,3-5H2 |
| InChI Key | WJIDSHHHNNNBAE-UHFFFAOYSA-N |
| MDL Number | MFCD22397813 |
| Molecular Formula | C6H9NO2 |
| Molecular Weight | 127.1412 |
| SMILES | N#CCC1OCCOC1 |
| Synonyms | dioxane-acetonitrile,
SCHEMBL35970,
1,4-dioxan-2-ylacetonitrile,
WJIDSHHHNNNBAE-UHFFFAOYSA-N,
1824433-84-2,
|
| Complexity | 126 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 127.063329g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 127.14g/mol |
| Monoisotopic Mass | 127.063329g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 42.2Ų |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.5 |
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