Basic information
- CAS
116387-59-8- Standard SMILES
C[C@@H]1C=C2C3=C[C@@H](Br)C(=O)C=C3C=C3C=CC[C@](C#N)([C@H]32)[N+]1=O- InChIKey
FAWNHNITEZPTNP-ONUGHKICSA-N- Molecular formula
- C18H14BrN2O2+
- Average molar mass
- 370.2 g/mol
- Monoisotopic mass
- 369.02387
Names & identifiers
- Preferred name
- 6-Bromo-2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz(f,i,j)isoquinoline-1-carbonitrile
- IUPAC
- (4R,13R,15R,17R)-4-bromo-15-methyl-5,14-dioxo-14-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,6,8,10-pentaene-13-carbonitrile
Names & synonyms
6-Bromo-2,7-dihydro-3-methyl-2,7-dioxo-3H-dibenz(f,i,j)isoquinoline-1-carbonitrile3H-Dibenz(f,ij)isoquinoline-1-carbonitrile, 6-bromo-2,7-dihydro-3-methyl-2,7-dioxo-
Database identifiers
- CAS
116387-59-8- PubChem CID
- 6367271
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 60.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 23
- Formal charge
- 1
- Complexity
- 865
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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