Basic information
- CAS
78121-26-3- Standard SMILES
O/N=C1/C(=C\c2ccccc2)N2CCC1CC2- InChIKey
HRIJKLAHYFFWJZ-HFEXRDJISA-N- Molecular formula
- C14H16N2O
- Average molar mass
- 228.29 g/mol
Names & identifiers
- Preferred name
- 2-Benzylidenequinuclidin-3-one oxime
- IUPAC
- (NE)-N-[(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
- English name
- 2-benzylidenequinuclidin-3-one oxime
- Molecular formula
- C14H16N2O
- Molecular weight
- 228.29
Names & synonyms
2-benzylidenequinuclidin-3-one oxime78121-26-31-Azabicyclo[2.2.2]octan-3-one, 2-(phenylmethylene)-, oxime, (E,E)-SMR000036370(NE)-N-[(2E)-2-benzylidene-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamineMLS000078504CHEMBL3207710HRIJKLAHYFFWJZ-HFEXRDJISA-AKOS030519342AH-262/36795002(1s,2E,3E,4s)-2-benzylidenequinuclidin-3-one oximeInChI=1/C14H16N2O/c17-15-14-12-6-8-16(9-7-12)13(14)10-11-4-2-1-3-5-11/h1-5,10,12,17H,6-9H2/b13-10+,15-14+
Show more names
1-Azabicyclo[2.2.2]octan-3-one, 2-(phenylmethylene)-, oxime, (E,E)- (9CI)
Database identifiers
- CAS
78121-26-3- ChEMBL
CHEMBL3207710
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 35.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 334
Physicochemical properties
- Boiling point
- 429.6 · 429.6±45.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 13.07 · 13.07±0.20(Predicted)
Chemistry & industry
Suppliers3 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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