Basic information
- CAS
17954-24-4- Standard SMILES
N#CC1c2ccccc2C=CN1C(=O)OCC(Cl)(Cl)Cl- InChIKey
FZSVFVSTZSUQMA-UHFFFAOYSA-N- Molecular formula
- C13H9Cl3N2O2
- Average molar mass
- 331.6 g/mol
- Monoisotopic mass
- 329.972961
Names & identifiers
- Preferred name
- 2,2,2-Trichloroethyl 1-cyanoisoquinoline-2(1h)-carboxylate
- IUPAC
- 2,2,2-trichloroethyl 1-cyano-1H-isoquinoline-2-carboxylate
Names & synonyms
17954-24-4NSC 1487922,2,2-trichloroethyl 1-cyanoisoquinoline-2(1h)-carboxylateNSC148792DTXSID30302100NSC-148792
Database identifiers
- CAS
17954-24-4- PubChem CID
- 288103
- DTXSID
DTXSID30302100
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 53.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 452
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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