ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL322314
CHEMBL322314
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H12N2O3

Additional synonyms for CHEMBL322314 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCOc1ccc(cc1N)[N+](=O)[O-]
Standard InChI InChI=1S/C9H12N2O3/c1-2-5-14-9-4-3-7(11(12)13)6-8(9)10/h3-4, ...
Download InChI
Standard InChI Key RXQCEGOUSFBKPI-UHFFFAOYSA-N

Structural Alerts

There are 7 structural alerts for CHEMBL322314. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL322314

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
196.2 196.0848 1.83 4 81.07 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 2.54 2.73 2.73 1 14 0.45

Compound Cross References

ChemSpider ChemSpider:RXQCEGOUSFBKPI-UHFFFAOYSA-N
Wikipedia 5-Nitro-2-propoxyaniline

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL322314



ACToR 553-79-7
EPA CompTox Dashboard DTXSID50203827
FDA SRS HDS42MR6BM
Human Metabolome Database HMDB37688
IBM Patent System 8783FF78F4AA8B6F8A5C74EC0FD3BAA9
MolPort MolPort-003-959-035
PubChem 11118
PubChem: Thomson Pharma 15244101
SureChEMBL SCHEMBL397794
ZINC ZINC01700946

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