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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL164236
CHEMBL164236
Compound Name
ChEMBL Synonyms 4-Nitro-Benzaldehyde | 4-Nitrobenzaldehyde
Max Phase 0
Trade Names
Molecular Formula C7H5NO3

Additional synonyms for CHEMBL164236 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1ccc(C=O)cc1
Standard InChI InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
Standard InChI Key BXRFQSNOROATLV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL164236

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
151.1 151.0269 1.48 2 62.89 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.56 1.56 1 11 0.37

Structural Alerts

There are 10 structural alerts for CHEMBL164236. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BXRFQSNOROATLV-UHFFFAOYSA-N
PubChem SID: 144210128
Wikipedia 4-Nitrobenzaldehyde

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL164236



ACToR 555-16-8
Brenda 1076 759 164503
ChEBI 66926
eMolecules 480451
EPA CompTox Dashboard DTXSID5022061
IBM Patent System 959E81657B9980D360F3943A1B5EE835 643128AFB91322E2C772C85DC31BC562
Mcule MCULE-1359316508
MolPort MolPort-000-145-949
NMRShiftDB 10006115
PDBe XXH
PubChem 541
PubChem: Thomson Pharma 15194726
SureChEMBL SCHEMBL1157
ZINC ZINC000000164513

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