2-Acetyl-1-cyano-1,2-dihydroisoquinoline
Basic information
- CAS
29924-67-2- Standard SMILES
CC(=O)N1C=Cc2ccccc2C1C#N- InChIKey
CJWDCOSZJPAVOA-UHFFFAOYSA-N- Molecular formula
- C12H10N2O
- Average molar mass
- 198.22 g/mol
- Monoisotopic mass
- 198.07931295
Names & identifiers
- Preferred name
- 2-Acetyl-1-cyano-1,2-dihydroisoquinoline
- IUPAC
- 2-acetyl-1H-isoquinoline-1-carbonitrile
- English name
- 2-Acetyl-1,2-dihydro-1-isoquinolinecarbonitrile
- Molecular formula
- C12H10N2O
- Molecular weight
- 198.22
Names & synonyms
29924-67-22-Acetyl-1-cyano-1,2-dihydroisoquinoline2-Acetyl-1,2-dihydro-1-isoquinolinecarbonitrile1-Isoquinolinecarbonitrile,2-acetyl-1,2-dihydro-2-Acetyl-1,2-dihydroisoquinaldonitrile2-acetyl-1H-isoquinoline-1-carbonitrileNSC131493Isoquinaldonitrile, 2-acetyl-1,2-dihydro-1-Isoquinolinecarbonitrile, 2-acetyl-1,2-dihydro-Isoquinaldonitrile,2-dihydro-SCHEMBL11285300CJWDCOSZJPAVOA-UHFFFAOYSA-N
Show more names
1-Isoquinolinecarbonitrile,2-dihydro-AKOS004906931NSC-131493AE-017/300490102-Acetyl-1,2-dihydro-1-isoquinolinecarbonitrile #
Database identifiers
- CAS
29924-67-2- PubChem CID
- 280103
- Nikkaji
- J145.892B
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 44.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 339
Physicochemical properties
- Melting point
- 119 · 119-121 °C
- Boiling point
- 469.4 · 469.4±45.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- -4.21 · -4.21±0.40(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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