2H-Isoindole-1-carbonitrile, 2-(4-isothiocyanatophenyl)-
Basic information
- CAS
157302-67-5- Standard SMILES
N#Cc1c2ccccc2cn1-c1ccc(N=C=S)cc1- InChIKey
AOQBFUJPFAJULO-UHFFFAOYSA-N- Molecular formula
- C16H9N3S
- Average molar mass
- 275.3 g/mol
- Monoisotopic mass
- 275.05171847
Names & identifiers
- Preferred name
- 2H-Isoindole-1-carbonitrile, 2-(4-isothiocyanatophenyl)-
- IUPAC
- 2-(4-isothiocyanatophenyl)isoindole-1-carbonitrile
Names & synonyms
157302-67-52-(4-Isothiocyanatophenyl)-2H-isoindole-1-carbonitrile2H-Isoindole-1-carbonitrile, 2-(4-isothiocyanatophenyl)-SCHEMBL6860381DTXSID20432243
Database identifiers
- CAS
157302-67-5- PubChem CID
- 9878680
- DTXSID
DTXSID20432243- Nikkaji
- J1.018.370G
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 73.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 440
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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