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Showing Compound 5-(2-Furanyl)-3,4-dihydro-2H-pyrrole (FDB019695)

Record Information
Version1.0
Creation date2010-04-08 22:14:31 UTC
Update date2015-07-21 06:37:49 UTC
Primary IDFDB019695
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-(2-Furanyl)-3,4-dihydro-2H-pyrrole
Description5-(2-Furanyl)-3,4-dihydro-2H-pyrrole belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Based on a literature review very few articles have been published on 5-(2-Furanyl)-3,4-dihydro-2H-pyrrole.
CAS Number104704-31-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-(2-Furyl)-1-pyrrolineHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.59 g/LALOGPS
logP2.08ALOGPS
logP1.05ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)4.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.5 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.7 m³·mol⁻¹ChemAxon
Polarizability14.72 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H9NO
IUPAC name5-(furan-2-yl)-3,4-dihydro-2H-pyrrole
InChI IdentifierInChI=1S/C8H9NO/c1-3-7(9-5-1)8-4-2-6-10-8/h2,4,6H,1,3,5H2
InChI KeyRSWIYWDWUHQXIZ-UHFFFAOYSA-N
Isomeric SMILESC1CN=C(C1)C1=CC=CO1
Average Molecular Weight135.1632
Monoisotopic Molecular Weight135.068413915
Classification
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassHeteroaromatic compounds
Sub ClassNot Available
Direct ParentHeteroaromatic compounds
Alternative Parents
Substituents
  • Furan
  • Pyrroline
  • Heteroaromatic compound
  • Ketimine
  • Propargyl-type 1,3-dipolar organic compound
  • Oxacycle
  • Azacycle
  • Organic 1,3-dipolar compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Imine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.09%; H 6.71%; N 10.36%; O 11.84%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS5-(2-Furanyl)-3,4-dihydro-2H-pyrrole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a70-9800000000-2c7c6961aa135b78529aSpectrum
Predicted GC-MS5-(2-Furanyl)-3,4-dihydro-2H-pyrrole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-b27236371ef7588aa79d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-3900000000-bdfd4d5b431ba05b4bae2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9000000000-e34aa0c9649ab6b29d832017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-0da50397b25602fe2acc2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-db5e135d4ab4a040dce52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ktf-9600000000-4365b1cc32d85f4a2f312017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-21c539406f2067d2ae692021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-5900000000-a287f4a56d630bc6c6ef2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-2c1259ca426c38ac76732021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-a956a3a0009c6965897a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-5900000000-0b961380ddb3b38bd22a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02td-9000000000-4d67229646abf95c8fee2021-09-24View Spectrum
NMRNot Available
ChemSpider ID20572018
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID16740686
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40013
CRC / DFC (Dictionary of Food Compounds) IDMCQ02-R:MCQ02-R
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference