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ChEMBL Statistics
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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

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

Structural Alerts

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

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
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