Cyanomethyl-3-pyrrolin-2one
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Basic information
- CAS
342401-83-6- Standard SMILES
N#CCN1CC=CC1=O- InChIKey
COZIDYIOJURSLB-UHFFFAOYSA-N- Molecular formula
- C6H6N2O
- Average molar mass
- 122.12 g/mol
- Monoisotopic mass
- 122.04801282
Names & identifiers
- Preferred name
- Cyanomethyl-3-pyrrolin-2one
- IUPAC
- 2-(5-oxo-2H-pyrrol-1-yl)acetonitrile
- English name
- 1H-Pyrrole-1-acetonitrile,2,5-dihydro-2-oxo-(9CI)
- Molecular formula
- C6H6N2O
- Molecular weight
- 122.12
Names & synonyms
cyanomethyl-3-pyrrolin-2one1H-Pyrrole-1-acetonitrile, 2,5-dihydro-2-oxo-1H-Pyrrole-1-acetonitrile,2,5-dihydro-2-oxo-(9CI)
Database identifiers
- CAS
342401-83-6- PubChem CID
- 12365596
Properties
Computed structural propertiesFilling in
- XLogP
- -0.4
- Topological polar surface area
- 44.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 198
Physicochemical properties
- Boiling point
- 358.7 · 358.7±31.0 °C(Predicted)
- Density
- 1.214 · 1.214±0.06 g/cm3(Predicted)
- pka
- -1.54 · -1.54±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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