2-Ethyl-3-hydroxy-4-(1-iminoethyl)-5,6,7,8-tetrahydroisoquinolin-1(2H)-one
Basic information
- CAS
89246-48-0- Standard SMILES
CCn1c(O)c2c(c(C(C)=N)c1=O)CCCC2- InChIKey
GQJKIEHMVZGBHC-UHFFFAOYSA-N- Molecular formula
- C13H18N2O2
- Average molar mass
- 234.29 g/mol
- Monoisotopic mass
- 234.13682782
Names & identifiers
- Preferred name
- 2-Ethyl-3-hydroxy-4-(1-iminoethyl)-5,6,7,8-tetrahydroisoquinolin-1(2H)-one
- IUPAC
- 4-ethanimidoyl-2-ethyl-1-hydroxy-5,6,7,8-tetrahydroisoquinolin-3-one
Names & synonyms
2-Ethyl-3-hydroxy-4-(1-iminoethyl)-5,6,7,8-tetrahydroisoquinolin-1(2H)-one5,6,7,8-Tetrahydro-2-ethyl-3-hydroxy-4-(1-iminoethyl)isoquinolin-1(2H)-one1(2H)-ISOQUINOLINONE, 5,6,7,8-TETRAHYDRO-2-ETHYL-3-HYDROXY-4-(1-IMINOETHYL)-89246-48-0
Database identifiers
- CAS
89246-48-0- PubChem CID
- 55923
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 64.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 446
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Compound notes
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