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Showing Compound 5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol (FDB019732)

Record Information
Version1.0
Creation date2010-04-08 22:14:33 UTC
Update date2015-07-21 06:38:10 UTC
Primary IDFDB019732
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol
Description5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol 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-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3-[5-(Hydroxymethyl)furfurylidene]-1-pyrrolineHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.31 g/LALOGPS
logP1.32ALOGPS
logP0.35ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)13.78ChemAxon
pKa (Strongest Basic)6.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area45.73 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity50.8 m³·mol⁻¹ChemAxon
Polarizability19.11 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H11NO2
IUPAC name{5-[(4Z)-3,4-dihydro-2H-pyrrol-4-ylidenemethyl]furan-2-yl}methanol
InChI IdentifierInChI=1S/C10H11NO2/c12-7-10-2-1-9(13-10)5-8-3-4-11-6-8/h1-2,5-6,12H,3-4,7H2/b8-5-
InChI KeyJOWOWIZUAITHGQ-YVMONPNESA-N
Isomeric SMILESOCC1=CC=C(O1)\C=C1\CCN=C1
Average Molecular Weight177.1998
Monoisotopic Molecular Weight177.078978601
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
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Oxacycle
  • Alcohol
  • Aromatic alcohol
  • Organic oxygen compound
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Imine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • 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 67.78%; H 6.26%; N 7.90%; O 18.06%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-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-016s-1900000000-666dbcd9a9666d630806Spectrum
Predicted GC-MS5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0229-8920000000-147cd736c7a79a5ebdbaSpectrum
Predicted GC-MS5-[2H-Pyrrol-4-(3H)-ylidenemethyl]-2-furanmethanol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-715223431379482770352017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03fs-2900000000-c92696d3bd1f4809e0222017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fv0-9100000000-06275e69d85494737a482017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0900000000-035830e6a31406b10f6a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056s-0900000000-9325a616a38e94ad108f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0v0r-9700000000-971509bb21db1f74e8682017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-756b5565f003f96431522021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0pxu-1900000000-6d7a2683adbb841f0e932021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-5900000000-efa472316637150b76e92021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-7dc7fe44084291893a1b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004j-2900000000-ac3dd43cf5bb831549812021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-016v-2900000000-c5d90dff3173c78b4d142021-09-22View Spectrum
NMRNot Available
ChemSpider ID30777402
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40045
CRC / DFC (Dictionary of Food Compounds) IDMCQ68-P:MCQ68-P
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