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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL276924
CHEMBL276924
Compound Name NITROMETHANE
ChEMBL Synonyms Nitromethane
Max Phase 0
Trade Names
Molecular Formula CH3NO2

Additional synonyms for CHEMBL276924 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[N+](=O)[O-]
Standard InChI InChI=1S/CH3NO2/c1-2(3)4/h1H3
Standard InChI Key LYGJENNIWJXYER-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL276924

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
61 61.0164 0.29 0 45.82 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.2 - -.08 -.08 0 4 0.3

Structural Alerts

There are 3 structural alerts for CHEMBL276924. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LYGJENNIWJXYER-UHFFFAOYSA-N
Wikipedia Nitromethane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL276924



ACToR 75-52-5 19527-13-0 104306-48-1
Brenda 2974 18316
ChEBI 77701
eMolecules 475125
EPA CompTox Dashboard DTXSID2020977
FDA SRS RU5WG8C3F4
IBM Patent System B15937D8DA567B7CC4D5AB166CA664B2 6FEEF6C69247AB79BEE157D31493D159
KEGG Ligand C19275
Mcule MCULE-8704524604
MolPort MolPort-000-871-968
NMRShiftDB 10017004
PubChem 6375
PubChem: Thomson Pharma 15320996
SureChEMBL SCHEMBL525
ZINC ZINC000008830544

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