<i>trans</i>-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2-furyl)-vinyl]-1,3,4-oxadiazole (CHEM016166)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-20 16:17:31 UTC
Update Date2016-11-09 01:15:20 UTC
Accession NumberCHEM016166
Identification
Common Name<i>trans</i>-2-[(Dimethylamino)methylimino]-5-[2-(5-nitro-2-furyl)-vinyl]-1,3,4-oxadiazole
ClassSmall Molecule
Description
Contaminant Sources
  • IARC Carcinogens Group 2B
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
N,N-Dimethyl-n'-(5-(2-(5-nitro-2-furyl)vinyl)-1,3,4-oxadiazol-2-yl)-formamidineKegg
Chemical FormulaC11H11N5O4
Average Molecular Mass277.240 g/mol
Monoisotopic Mass277.081 g/mol
CAS Registry Number25962-77-0
IUPAC Name(E)-N,N-dimethyl-N'-{5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-oxadiazol-2-yl}methanimidamide
Traditional Name(E)-N,N-dimethyl-N'-{5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]-1,3,4-oxadiazol-2-yl}methanimidamide
SMILES[H]\C(=N/C1=NN=C(O1)C(\[H])=C(/[H])C1=CC=C(O1)N(=O)=O)N(C)C
InChI IdentifierInChI=1S/C11H11N5O4/c1-15(2)7-12-11-14-13-9(20-11)5-3-8-4-6-10(19-8)16(17)18/h3-7H,1-2H3/b5-3+,12-7+
InChI KeyQLKWZSDBTUTCIJ-PPRDQHCASA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as nitrofurans. Nitrofurans are compounds containing a furan ring which bears a nitro group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassNitrofurans
Direct ParentNitrofurans
Alternative Parents
Substituents
  • Nitroaromatic compound
  • 2-nitrofuran
  • 1,3,4-oxadiazole
  • Azole
  • Oxadiazole
  • Heteroaromatic compound
  • C-nitro compound
  • Organic nitro compound
  • Amidine
  • Formamidine
  • Carboxylic acid amidine
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Oxacycle
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP1.03ALOGPS
logP0.9ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)4.09ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area113.48 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity73.14 m³·mol⁻¹ChemAxon
Polarizability27.22 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1090000000-d4bd6fb2781c2998226aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fr-9020000000-407224a81a8bb50a8672Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-8900000000-43d639cf6dc0a79b7814Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-4090000000-32de8926c257f897817aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-9030000000-5cc69bddba74c3f7f900Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0kmi-9000000000-fdeebe51ac6122f91f5dSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
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 ID82322
PubChem Compound ID9570442
Kegg Compound IDC19232
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available