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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14282
CHEMBL14282
Compound Name 4-NITROANILINE
ChEMBL Synonyms 1-Amino-4-nitrobenzene | p-Nitroaniline
Max Phase 0
Trade Names
Molecular Formula C6H6N2O2

Additional synonyms for CHEMBL14282 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccc(cc1)[N+](=O)[O-]
Standard InChI InChI=1S/C6H6N2O2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H,7H2
Standard InChI Key TYMLOMAKGOJONV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL14282

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
138.1 138.0429 0.98 1 71.84 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 1.01 1.2 1.2 1 10 0.36

Structural Alerts

There are 9 structural alerts for CHEMBL14282. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TYMLOMAKGOJONV-UHFFFAOYSA-N
PubChem SID: 144213992 SID: 17389796 SID: 85148777
Wikipedia 4-Nitroaniline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14282



ACToR 68239-24-7 100-01-6
Brenda 20019 108375 3182 209 99 103916 134668 108436 117489
ChEBI 17064
eMolecules 486434
EPA CompTox Dashboard DTXSID8020961
FDA SRS 1MRQ0QZG7G
IBM Patent System 385DA68EB7D673528B85DB0F1AA1DB0A
KEGG Ligand C02126
Mcule MCULE-4310869465
Metabolights MTBLC17064
MolPort MolPort-000-884-056
NMRShiftDB 10008618
PDBe NIT
PubChem 7475
PubChem: Thomson Pharma 15297306
Rhea 17064
SureChEMBL SCHEMBL16451
ZINC ZINC000003860644

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/TYMLOMAKGOJONV-UHFFFAOYSA-N spacer
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