Basic information
- CAS
6945-89-7- Standard SMILES
N#CC1(Cl)CC2CC1C1N=NN(c3ccccc3)C21- InChIKey
DWICUJLNMFJEDO-UHFFFAOYSA-N- Molecular formula
- C14H13ClN4
- Average molar mass
- 272.73 g/mol
- Monoisotopic mass
- 272.0828741
Names & identifiers
- Preferred name
- 5-Chloro-1-phenyl-3a,4,5,6,7,7a-hexahydro-1H-4,7-methano-1,2,3-benzotriazole-5-carbonitrile
- IUPAC
- 8-chloro-3-phenyl-3,4,5-triazatricyclo[5.2.1.02,6]dec-4-ene-8-carbonitrile
Names & synonyms
5-Chloro-1-phenyl-3a,4,5,6,7,7a-hexahydro-1H-4,7-methano-1,2,3-benzotriazole-5-carbonitrile6945-89-7NSC52593NSC 52593chloro(phenyl)[?]carbonitrileDTXSID20989343NSC-52593DS-0056765-chloro-1-phenyl-3a,4,5,6,7,7a-hexahydro-1H-4,7-methanobenzotriazole-5-carbonitrile
Database identifiers
- CAS
6945-89-7- PubChem CID
- 243240
- DTXSID
DTXSID20989343
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 51.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 463
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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