Basic information
- Standard SMILES
Cc1cc(Br)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1[N+](=O)[O-]- InChIKey
CGEVSRQUPPGRDH-UHFFFAOYSA-N- Molecular formula
- C21H17BrN4O3
- Average molar mass
- 453.3 g/mol
- Monoisotopic mass
- 452.0484
Names & identifiers
- Preferred name
- 4-[2-Amino-5-(4-bromo-2,6-dimethyl-phenoxy)-4-nitro-anilino]benzonitrile
- IUPAC
- 4-[2-amino-5-(4-bromo-2,6-dimethylphenoxy)-4-nitroanilino]benzonitrile
Names & synonyms
4-[2-amino-5-(4-bromo-2,6-dimethyl-phenoxy)-4-nitro-anilino]benzonitrileSCHEMBL3750731CHEMBL1173189(4"-Cyano-2",6"-dimethylphenoxy)-N1-(4'-cyanophenyl)-4-nitrobenzene-1,2-diamine5-(4"-Bromo-2",6"-dimethylphenoxy)-N1-(4'-cyanophenyl)-4-nitrobenzene-1,2-diamine
Database identifiers
- PubChem CID
- 46854583
- ChEMBL
CHEMBL1173189
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 117 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 601
Related reactions
2 records
Compound notes
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