3,4,8-Triazatetracyclo(4.3.1.02,5.07,9)dec-3-ene, 8-(4-chlorophenyl)-, (1R,2R,5S,6S,7R,9S)-rel-
Basic information
- CAS
77788-93-3- Standard SMILES
Clc1ccc(N2C3C2[C@@H]2C[C@H]3[C@H]3N=N[C@H]32)cc1- InChIKey
DVNDPJKMRKKREP-GYEMZRFPSA-N- Molecular formula
- C13H12ClN3
- Average molar mass
- 245.71 g/mol
- Monoisotopic mass
- 245.0719751
Names & identifiers
- Preferred name
- 3,4,8-Triazatetracyclo(4.3.1.02,5.07,9)dec-3-ene, 8-(4-chlorophenyl)-, (1R,2R,5S,6S,7R,9S)-rel-
- IUPAC
- (1R,2R,5S,6S)-8-(4-chlorophenyl)-3,4,8-triazatetracyclo[4.3.1.02,5.07,9]dec-3-ene
Names & synonyms
3,4,8-Triazatetracyclo(4.3.1.02,5.07,9)dec-3-ene, 8-(4-chlorophenyl)-, (1R,2R,5S,6S,7R,9S)-rel-77788-93-3
Database identifiers
- CAS
77788-93-3- PubChem CID
- 157111
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 27.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 366
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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