2-Nitromethylene-piperidine (CHEM000906)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (5)XML
Record Information
Version1.0
Creation Date2009-06-18 21:54:32 UTC
Update Date2026-04-05 15:18:50 UTC
Accession NumberCHEM000906
Identification
Common Name2-Nitromethylene-piperidine
ClassSmall Molecule
DescriptionAromatic heterocycle containing a nitromethylene substituent. Fast acting neurotoxicant, effective both by contact or oral ingestion; they are relatively safe to vertebrates and degrade rapidly in the environment. (1)
Contaminant Sources
  • T3DB toxins
Contaminant Type
  • Amine
  • Nitromethylene
  • Organic Compound
  • Pesticide
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC6H10N2O2
Average Molecular Mass142.156 g/mol
Monoisotopic Mass142.074 g/mol
CAS Registry Number50902-03-9
IUPAC Name(2Z)-2-(nitromethylidene)piperidine
Traditional Name(2Z)-2-(nitromethylidene)piperidine
SMILES[O-][N+](=O)\C=C1\CCCCN1
InChI IdentifierInChI=1S/C6H10N2O2/c9-8(10)5-6-3-1-2-4-7-6/h5,7H,1-4H2/b6-5-
InChI KeySKKTZJVNTSSCLS-WAYWQWQTSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassNot Available
Direct ParentPiperidines
Alternative Parents
Substituents
  • Piperidine
  • C-nitro compound
  • Organic nitro compound
  • Secondary aliphatic amine
  • Enamine
  • Organic oxoazanium
  • Secondary amine
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Amine
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility7.29 g/LALOGPS
logP-0.04ALOGPS
logP0.3ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)2.38ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.85 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.9 m³·mol⁻¹ChemAxon
Polarizability14.1 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-7e0f173b1e2e0e5cbdb4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-1900000000-8a97e2f0e6455660bd11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-c5b54e0351a12d124910Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-0900000000-d9d72ca15e8567a6ff1dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-2900000000-5bc564c91a85187eadbcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0bu0-9700000000-37922a2c7f6412daa673Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of Toxicity Acts as a neurotransmitter mimic , having both excitatory and depressant effects, eventually blocking postsynaptic nicotinic receptors. (1)
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNitromethylenes are used as pesticides. (1)
Minimum Risk LevelNot Available
Health EffectsNitromethylenes are neurotoxic. (1)
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID3103355
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available