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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL166559
CHEMBL166559
Compound Name 2-NITROBENZALDEHYDE
ChEMBL Synonyms 2-Nitro-Benzaldehyde
Max Phase 0
Trade Names
Molecular Formula C7H5NO3

Additional synonyms for CHEMBL166559 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [O-][N+](=O)c1ccccc1C=O
Standard InChI InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H
Standard InChI Key CMWKITSNTDAEDT-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL166559

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
- - 1.74 1.74 1 11 0.37

Structural Alerts

There are 10 structural alerts for CHEMBL166559. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CMWKITSNTDAEDT-UHFFFAOYSA-N
PubChem SID: 144210127
Wikipedia 2-Nitrobenzaldehyde

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL166559



ACToR 31620-90-3 552-89-6
ChEBI 66927
eMolecules 529718
EPA CompTox Dashboard DTXSID0022060
FDA SRS 48B18Q9B8E
IBM Patent System 2B5F1DBF1C085AAAAD2CA315DF62BC38 A9389BAE7C4241A8836B54231A778147
Mcule MCULE-1037843730
MolPort MolPort-000-146-007
NMRShiftDB 10015956
PubChem 11101
PubChem: Thomson Pharma 15120162
SureChEMBL SCHEMBL5654
ZINC ZINC00164601

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