4-[2,4-Dinitro-5-(2,4,6-trimethylphenoxy)anilino]benzonitrile

HCID 49777919

Notes Reactions

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Basic information

Standard SMILES: Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)c([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1
InChIKey: IQTVWGJWEJIBHJ-UHFFFAOYSA-N
Molecular formula: C22H18N4O5
Average molar mass: 418.4 g/mol
Monoisotopic mass: 418.12771969

Names & identifiers

Preferred name: 4-[2,4-Dinitro-5-(2,4,6-trimethylphenoxy)anilino]benzonitrile
IUPAC: 4-[2,4-dinitro-5-(2,4,6-trimethylphenoxy)anilino]benzonitrile

Names & synonyms

SCHEMBL2896050CHEMBL11731094-[2,4-dinitro-5-(2,4,6-trimethylphenoxy)anilino]benzonitrileN-(4'-Cyanophenyl)-2,4-dinitro-5-(2",4",6"-trimethylphenoxy)-aniline

Database identifiers

PubChem CID: 49777919
ChEMBL: CHEMBL1173109

Properties

Computed structural properties

XLogP: 6
Topological polar surface area: 137 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 31
Formal charge: 0
Complexity: 678

Related reactions

1 records

New reaction record

HRID 1140855As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

Compound notes

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