Basic information
- Standard SMILES
CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OCC- InChIKey
ZXILYRWRAKLTOG-UHFFFAOYSA-N- Molecular formula
- C20H18BrN3O2
- Average molar mass
- 412.3 g/mol
- Monoisotopic mass
- 411.05824
Names & identifiers
- Preferred name
- 4-[(3-Bromophenyl)amino]-6,7-diethoxyquinoline-3-carbonitrile
- IUPAC
- 4-(3-bromoanilino)-6,7-diethoxyquinoline-3-carbonitrile
Names & synonyms
SCHEMBL95052BDBM4443CHEMBL109212ZXILYRWRAKLTOG-UHFFFAOYSA-N4-[(3-bromophenyl)amino]-6,7-diethoxyquinoline-3-carbonitrile4-(3-Bromophenylamino)-6,7-diethoxyquinoline-3-carbonitrile4-[(3-bromophenyl)amino]-6,7-diethoxy-3-quinolinecarbonitrile
Database identifiers
- PubChem CID
- 5328838
- ChEMBL
CHEMBL109212- Nikkaji
- J1.401.581G
Properties
Computed structural properties
- XLogP
- 5.4
- Topological polar surface area
- 67.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 497
Related reactions
2 records
Compound notes
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