Basic information
- CAS
17954-40-4- Standard SMILES
COC(=O)N1C=Cc2ccccc2C1C#N- InChIKey
JMBHYLOJQVEUHL-UHFFFAOYSA-N- Molecular formula
- C12H10N2O2
- Average molar mass
- 214.22 g/mol
- Monoisotopic mass
- 214.07422757
Names & identifiers
- Preferred name
- Methyl 1-cyanoisoquinoline-2(1h)-carboxylate
- IUPAC
- methyl 1-cyano-1H-isoquinoline-2-carboxylate
Names & synonyms
17954-40-4methyl 1-cyanoisoquinoline-2(1h)-carboxylateNSC149010DTXSID50302147NSC-149010
Database identifiers
- CAS
17954-40-4- PubChem CID
- 288256
- DTXSID
DTXSID50302147- Nikkaji
- J379.443A
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 53.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 355
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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