(6S,9AS)-1-oxooctahydro-1H-pyrido[1,2-a]pyrazine-6-carbonitrile
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Basic information
- CAS
110814-90-9- Standard SMILES
N#C[C@H]1CCC[C@@H]2C(=O)NCCN21- InChIKey
MQJFJNDOSAEMKX-HTQZYQBOSA-N- Molecular formula
- C9H13N3O
- Average molar mass
- 179.22 g/mol
- Monoisotopic mass
- 179.10586205
Names & identifiers
- Preferred name
- (6S,9AS)-1-oxooctahydro-1H-pyrido[1,2-a]pyrazine-6-carbonitrile
- IUPAC
- (6R,9aR)-1-oxo-2,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-6-carbonitrile
- English name
- 2H-Pyrido[1,2-a]pyrazine-6-carbonitrile,hexahydro-1-oxo-,cis-(9CI)
- Molecular formula
- C9H13N3O
- Molecular weight
- 179.22
Names & synonyms
110814-90-9(6R,9Ar)-1-oxo-2,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-6-carbonitrile(6S,9AS)-1-oxooctahydro-1H-pyrido[1,2-a]pyrazine-6-carbonitrile(6R,9AR)-1-OXOOCTAHYDRO-2H-PYRIDO[1,2-A]PYRAZINE-6-CARBONITRILE2H-Pyrido[1,2-a]pyrazine-6-carbonitrile,hexahydro-1-oxo-,cis-(9CI)
Database identifiers
- CAS
110814-90-9- PubChem CID
- 13773569
Properties
Computed structural propertiesFilling in
- XLogP
- 0.1
- Topological polar surface area
- 56.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 267
Physicochemical properties
- Melting point
- 117 · 117-118 °C
- Boiling point
- 435.9 · 435.9±40.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 14.71 · 14.71±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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