4,7-Methano-1H-1,2,3-benzotriazole, 3a,4,5,6,7,7a-hexahydro-1-(4-nitrophenyl)-
Basic information
- CAS
1975-41-3- Standard SMILES
O=[N+]([O-])c1ccc(N2N=NC3C4CCC(C4)C32)cc1- InChIKey
LEKLISBRPSSFFG-UHFFFAOYSA-N- Molecular formula
- C13H14N4O2
- Average molar mass
- 258.28 g/mol
- Monoisotopic mass
- 258.1116757
Names & identifiers
- Preferred name
- 4,7-Methano-1H-1,2,3-benzotriazole, 3a,4,5,6,7,7a-hexahydro-1-(4-nitrophenyl)-
- IUPAC
- 5-(4-nitrophenyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-ene
Names & synonyms
1975-41-34,7-Methano-1H-1,2,3-benzotriazole, 3a,4,5,6,7,7a-hexahydro-1-(4-nitrophenyl)-NSC149063NSC 149063DTXSID20941507NSC-1490631-(4-nitrophenyl)-3a,4,5,6,7,7a-hexahydro-1H-4,7-methanobenzotriazole1-(4-Nitrophenyl)-3a,4,5,6,7,7a-hexahydro-1H-4,7-methano-1,2,3-benzotriazole
Database identifiers
- CAS
1975-41-3- PubChem CID
- 288295
- DTXSID
DTXSID20941507
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 73.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 413
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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