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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL274009
CHEMBL274009
Compound Name 2-NITROANILINE
ChEMBL Synonyms 2-Nitroaniline | 2-Nitro-Phenylamine
Max Phase 0
Trade Names
Molecular Formula C6H6N2O2

Additional synonyms for CHEMBL274009 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccccc1[N+](=O)[O-]
Standard InChI InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2
Standard InChI Key DPJCXCZTLWNFOH-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL274009

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
- - 1.67 1.67 1 10 0.36

Structural Alerts

There are 7 structural alerts for CHEMBL274009. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DPJCXCZTLWNFOH-UHFFFAOYSA-N
PubChem SID: 144209569 SID: 144213609 SID: 17388826
Wikipedia 2-Nitroaniline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL274009



ACToR 88-74-4
Brenda 32362 104622 9504
eMolecules 508458
EPA CompTox Dashboard DTXSID1025726
FDA SRS 2519U0541L
IBM Patent System 818E918E0D54C7ADFB87E8FD838AC6BA 1CEC25B22CEAF7B6D37390C0AA8BA944
Mcule MCULE-6119865345
MolPort MolPort-000-157-719
NMRShiftDB 10008616
PubChem 6946
PubChem: Thomson Pharma 15461961
SureChEMBL SCHEMBL6000
ZINC ZINC000003860642

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