Basic information
- CAS
33130-17-5- Standard SMILES
COc1ccc(CC2(C#N)c3ccccc3C=CN2C(=O)c2ccccc2)c([N+](=O)[O-])c1OC- InChIKey
POWZMNYQYYQJRX-UHFFFAOYSA-N- Molecular formula
- C26H21N3O5
- Average molar mass
- 455.5 g/mol
- Monoisotopic mass
- 455.14812078
Names & identifiers
- Preferred name
- 2-Benzoyl-1-[(3,4-dimethoxy-2-nitrophenyl)methyl]isoquinoline-1-carbonitrile
- IUPAC
- 2-benzoyl-1-[(3,4-dimethoxy-2-nitrophenyl)methyl]isoquinoline-1-carbonitrile
Names & synonyms
33130-17-5NSC1721522-benzoyl-1-[(3,4-dimethoxy-2-nitrophenyl)methyl]isoquinoline-1-carbonitrileDTXSID90305854NSC-1721522-Benzoyl-1-[(3,4-dimethoxy-2-nitrophenyl)methyl]-1,2-dihydroisoquinoline-1-carbonitrile
Database identifiers
- CAS
33130-17-5- PubChem CID
- 299332
- DTXSID
DTXSID90305854
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 826
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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