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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1256101
CHEMBL1256101
Compound Name
ChEMBL Synonyms 2-Chlorobenzylidenemalononitrile
Max Phase 0
Trade Names
Molecular Formula C10H5ClN2

Additional synonyms for CHEMBL1256101 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccccc1C=C(C#N)C#N
Standard InChI InChI=1S/C10H5ClN2/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-5H
Standard InChI Key JJNZXLAFIPKXIG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1256101

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
188.6 188.0141 2.77 1 47.58 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 2 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.48 2.48 1 13 0.64

Structural Alerts

There are 7 structural alerts for CHEMBL1256101. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JJNZXLAFIPKXIG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1256101



ACToR 2698-41-1
BindingDB 50327657
ChemicalBook CB8298355
eMolecules 762933
EPA CompTox Dashboard DTXSID9020297
FDA SRS D8317IAV7Q
Guide to Pharmacology 4158
IBM Patent System 6F27318CEED2DB8C71491288056006B8
Mcule MCULE-8865036332
MolPort MolPort-000-933-428
Nikkaji J14.332D
PubChem 17604
PubChem: Thomson Pharma 14772887
SureChEMBL SCHEMBL436060
ZINC ZINC000000160747

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