3-(4-Isoquinolinyl)acrolein
Basic information
- Standard SMILES
O=CC=Cc1cncc2ccccc12- InChIKey
ZAGZOIIWVALSBH-UHFFFAOYSA-N- Molecular formula
- C12H9NO
- Average molar mass
- 183.21 g/mol
- Monoisotopic mass
- 183.06841391
Names & identifiers
- Preferred name
- 3-(4-Isoquinolinyl)acrolein
- IUPAC
- 3-isoquinolin-4-ylprop-2-enal
Names & synonyms
3-(4-isoquinolinyl)acroleinSCHEMBL66551653-(4-Isoquinolinyl)-2-propenalZAGZOIIWVALSBH-UHFFFAOYSA-N
Database identifiers
- PubChem CID
- 54536698
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 30 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 224
Related reactions
3 records
Compound notes
Loading…