4-[5-(4-Bromo-2,6-dimethyl-phenoxy)-2,4-dinitro-anilino]benzonitrile

HCID 49777916

Notes Reactions

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Basic information

Standard SMILES: Cc1cc(Br)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: RITPPDRMGUGUHP-UHFFFAOYSA-N
Molecular formula: C21H15BrN4O5
Average molar mass: 483.3 g/mol

Names & identifiers

Preferred name: 4-[5-(4-Bromo-2,6-dimethyl-phenoxy)-2,4-dinitro-anilino]benzonitrile
IUPAC: 4-[5-(4-bromo-2,6-dimethylphenoxy)-2,4-dinitroanilino]benzonitrile

Names & synonyms

SCHEMBL2902504CHEMBL11733944-[5-(4-bromo-2,6-dimethyl-phenoxy)-2,4-dinitro-anilino]benzonitrile5-(4"-Bromo-2",6"-dimethylphenoxy)-N-(4'-cyanophenyl)-2,4-dinitroaniline

Database identifiers

PubChem CID: 49777916
ChEMBL: CHEMBL1173394

Properties

Computed structural properties

XLogP: 6.3
Topological polar surface area: 137 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 31
Formal charge: 0
Complexity: 684

Related reactions

5 records

New reaction record

HRID 111941As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 954292As reactantValidation data from https://doi.org/10.1039/C8SC04228D

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

HRID 1202621As reactantTraining data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 2336862As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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