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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-Nitro-Phenylamine | 3-Nitroaniline
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

Structural Alerts

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

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

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
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 ZINC00047987

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