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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL14068
CHEMBL14068
Compound Name 3-NITROANILINE
ChEMBL Synonyms 3-Nitroaniline | 3-Nitro-Phenylamine
Max Phase 0
Trade Names
Molecular Formula C6H6N2O2

Additional synonyms for CHEMBL14068 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1cccc(c1)[N+](=O)[O-]
Standard InChI InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2
Standard InChI Key XJCVRTZCHMZPBD-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL14068

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
- 2.46 1.34 1.34 1 10 0.36

Structural Alerts

There are 7 structural alerts for CHEMBL14068. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XJCVRTZCHMZPBD-UHFFFAOYSA-N
PubChem SID: 144207584 SID: 17388902 SID: 24827804
Wikipedia 3-Nitroaniline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL14068



ACToR 99-09-2 12262-63-4
Brenda 124164 51768 29502
eMolecules 508467
EPA CompTox Dashboard DTXSID6025725
FDA SRS CM50SM561T
IBM Patent System 5597D7322E942AAFC67E4BCC28420A5A 4E6DB80C5E914BFE7D695FFA07F02235
Mcule MCULE-8885530793
MolPort MolPort-000-645-308
NMRShiftDB 10008617
PubChem 7423
PubChem: Thomson Pharma 14793800
SureChEMBL SCHEMBL1487
ZINC ZINC000000047987

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