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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

Structural Alerts

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

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

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
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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