Basic information
- CAS
72469-13-7- Standard SMILES
CN1CC[C@@H]2C(NC(=O)c3ccc([N+](=O)[O-])cc3)CCC[C@H]2C1- InChIKey
HRKMDSLEHKGZGW-JFXOEICMSA-N- Molecular formula
- C17H23N3O3
- Average molar mass
- 317.4 g/mol
- Monoisotopic mass
- 317.1739416
Names & identifiers
- Preferred name
- Benzamide, N-(2-methyldecahydroisoquinol-5-yl)-4-nitro-, (E)-
- IUPAC
- N-[(4aS,8aR)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-5-yl]-4-nitrobenzamide
Names & synonyms
72469-13-7BENZAMIDE, N-(2-METHYLDECAHYDROISOQUINOL-5-YL)-4-NITRO-, (E)-RefChem:1078066trans-N-(2-Methyldecahydroisoquinol-5-yl)-4-nitrobenzamideDTXSID60993282N-(2-Methyldecahydroisoquinolin-5-yl)-4-nitrobenzamideN-[(4aS,8aR)-2-Methyldecahydroisoquinolin-5-yl]-4-nitrobenzamide
Database identifiers
- CAS
72469-13-7- PubChem CID
- 51595
- DTXSID
DTXSID60993282
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 78.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 443
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…