2-Vinylfuran

  • GreenMolBD CID : 88
  • Molecular Formula : C6H6O
  • Molecular Weight : 94.113
  • Exact Molecular Mass : 94.0419
  • IUPAC Name : 2-ethenylfuran
  • InChI : InChI=1S/C6H6O/c1-2-6-4-3-5-7-6/h2-5H,1H2
  • InChI Key : QQBUHYQVKJQAOB-UHFFFAOYSA-N
  • Canonical SMILES : C=CC1=CC=CO1
  • Isomeric SMILES : C=Cc1ccco1
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.

1.2. Taxonomy Tree

1.3. Alternative Parent

Furans; Oxacyclic compounds; Organooxygen compounds; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

Heteroaromatic compound; Furan; Oxacycle; Organic oxygen compound; Hydrocarbon derivative; Organooxygen compound; Aromatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
1.9226 13.14 0 1 7 1 5 5 2.8799 139.531 114.125 0.674494

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
13.349662 0.13 -4.439 -8.84167 -0.03591 4.403

4. Compound Reactivity

DLP nRFG nLMR
10 0 1

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Carcinogen Non-Mutagen Toxic 0.667141 4898.02 0.0182591 Mild Strong Moderate Degradable 0.00822558 4.20548

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
2-Ethenylfuran
Vinylfuran
2-VINYLFURAN
Furan, 2-ethenyl-
1487-18-9
(furan-2-yl)ethylene
QQBUHYQVKJQAOB-UHFFFAOYSA-N
31093-57-9
UNII-V5MN67I54D
Furylethylene
Furan, ethenyl-
AC1L2KPV
AC1Q6ZAW
V5MN67I54D
DTXSID8073261
CTK0H7443
MolPort-021-212-059
ZINC2003979
AKOS013757980
HE027499
HE312951
F1967-3022

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2-Vinylfuran
Abelmoschus esculentus (L.) Moench Pod 3

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
103852387AAA ChemistrySource URLSource DetailAR-1L8190Source Record URL
313617584ChemhereSource URLSource DetailAchem224268Source Record URL
241033878ChemMolSource URLSource Detail99042982Source Record URL
241060140ChemMolSource URLSource Detail99069244Source Record URL
349674696Chemieliva Pharmaceutical Co., LtdSource URLSource DetailPBCM1192840Source Record URL
104356368ABI ChemSource URLSource DetailAC1L2KPVSource Record URL
117602619ABI ChemSource URLSource DetailAC1Q6ZAWSource Record URL
3593841311717 CheMall CorporationSource URLSource DetailBG04137080Source Record URL
3603012581717 CheMall CorporationSource URLSource DetailBG07142546Source Record URL
256340642ZINCSource URLSource DetailZINC2003979Source Record URL
316982717MolPortSource URLSource DetailMolPort-021-212-059Source Record URL
374156326AA BLOCKSSource URLSource DetailAA001L25Source Record URL
342398028Wubei-BiochemSource URLSource DetailWB032651SUSource Record URL
57319267NovoSeekSource URLSource Detail73881Source Record URL
373676316AmbinterSource URLSource DetailAmb22295842Source Record URL
355093995MuseChemSource URLSource DetailM048865Source Record URL
315351081Life ChemicalsSource URLSource DetailF1967-3022Source Record URL
298644253Aurora Fine Chemicals LLCSource URLSource DetailA04.375.760Source Record URL
149897335AKos Consulting & SolutionsSource URLSource DetailAKOS013757980Source Record URL
163306210ChemTikSource URLSource DetailCTK0H7443Source Record URL
347757800Alfa ChemistrySource URLSource Detail1487-18-9Source Record URL
318774519Chem-Space.com DatabaseSource URLSource DetailCSC012071965Source Record URL