Basic information
- CAS
160080-11-5- Standard SMILES
N#C[C@H]1[C@@H]2C[C@@H]3C[C@@H]1N(C3)C2- InChIKey
BAIOZIDJWYMNJS-HXFLIBJXSA-N- Molecular formula
- C9H12N2
- Average molar mass
- 148.2 g/mol
- Monoisotopic mass
- 148.10004839
Names & identifiers
- Preferred name
- (1R,5S,6S,7S)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile
- IUPAC
- (1R,5S,6S,7S)-3-azatricyclo[3.3.1.03,7]nonane-6-carbonitrile
- English name
- 2,6-Methano-1H-pyrrolizine-1-carbonitrile,hexahydro-,[1S-(1alpha,2beta,6beta,7abeta)]-
- Molecular formula
- C9H12N2
- Molecular weight
- 148.21
Names & synonyms
2,6-Methano-1H-pyrrolizine-1-carbonitrile, hexahydro-, [1S-(1α,2β,6β,7aβ)]- (9CI)2,6-Methano-1H-pyrrolizine-1-carbonitrile,hexahydro-,[1S-(1alpha,2beta,6beta,7abeta)]-
Database identifiers
- CAS
160080-11-5- PubChem CID
- 45088204
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 27 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 239
Physicochemical properties
- Boiling point
- 271.9 · 271.9±23.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- 7.74 · 7.74±0.40(Predicted)
Chemistry & industry
Suppliers1 total
CHEMSTEP[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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