1-Furfurylpyrrole
PubChem CID: 15037
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| Compound Synonyms | 1-FURFURYLPYRROLE, 1438-94-4, N-Furfurylpyrrole, 1-(Furan-2-ylmethyl)-1H-pyrrole, 1H-Pyrrole, 1-(2-furanylmethyl)-, 1-(2-Furanylmethyl)-1H-pyrrole, N-Furfuryl pyrrole, 1-Furfuryl-1H-pyrrole, N-(2-Furfuryl)pyrrole, Pyrrole, 1-furfuryl-, 1-(furan-2-ylmethyl)pyrrole, 1-(2-Furfuryl)pyrrole, FEMA No. 3284, 1-(2-Furanmethyl)-1H-pyrrole, BRN 0118476, 1-(2-furylmethyl)pyrrole, 2-Furfurylpyrrole, EINECS 215-876-1, 1-furfuryl-pyrrole, 1-?Furfurylpyrrole, DTXSID5047663, 1-(2-FurfuryI)pyrrole, 1-(2-Furfuryl)-pyrrole, 15HF30X204, FURFURYLPYRROLE, N-, 1-(2-Furfuryl)-1H-pyrrole, 1H-Pyrrole, 1-(2-furfuryl), DTXCID3027663, N-FURFURYL PYRROLE [FHFI], 5-20-05-00033 (Beilstein Handbook Reference), 2-(1-Pyrrolylmethyl)furan, 1-urfurylpyrrole, UNII-15HF30X204, 1-(2-Furylmethyl)-1H-pyrrole, MFCD00010080, 1-Furfurylpyrrole, 99%, 1-(uran-2-ylmethyl)pyrrole, 1-Furfurylpyrrole, >=98%, SCHEMBL1532637, CHEMBL3187231, FEMA 3284, CHEBI:168927, 1-Furfurylpyrrole, >=98%, FG, 1-(2-Furylmethyl)-1H-pyrrole #, Tox21_302604, s6107, 1-Furfurylpyrrole, analytical standard, AKOS008961820, FF35638, SB60947, NCGC00256860-01, AS-14383, CAS-1438-94-4, DB-042708, HY-128389, CS-0099518, F0700, NS00012486, D71000, 1-(2-furanylmethyl)-1H-pyrrole (furfurylpyrrole), Q27251725, InChI=1/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H, 215-876-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC2)C1 |
| Deep Smiles | cccnc5)Ccccco5 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Pyrroles |
| Description | One of the constits. of the aroma of coffee also present in bread, roasted almond, popcorn, malt, roasted chicken, beer and sandalwood oil. Flavour ingredient. 1-(2-Furanylmethyl)-1H-pyrrole is found in many foods, some of which are alcoholic beverages, cereals and cereal products, coffee and coffee products, and animal foods. |
| Scaffold Graph Node Level | C1COC(CN2CCCC2)C1 |
| Classyfire Subclass | Substituted pyrroles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(furan-2-ylmethyl)pyrrole |
| Class | Pyrroles |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Substituted pyrroles |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H9NO |
| Scaffold Graph Node Bond Level | c1coc(Cn2cccc2)c1 |
| Inchi Key | BTBFUBUCCJKJOZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Synonyms | 1-(2-furanmethyl)-1H-pyrrole, 1-(2-furanylmethyl)-1H-pyrrole (furfurylpyrrole), 1-(2-FurfuryI)pyrrole, 1-(2-Furfuryl)-1H-pyrrole, 1-(2-furfuryl)-pyrrole, 1-(2-Furfuryl)pyrrole, 1-(2-Furylmethyl)-1H-pyrrole, 1-Furfuryl-1H-pyrrole, 1-Furfuryl-pyrrole, 1-Furfurylpyrrole, 1H-Pyrrole, 1-(2-furanylmethyl)-, 1H-Pyrrole, 1-(2-furfuryl), 2-Furfurylpyrrole, FEMA 3284, N-(2-Furfuryl)pyrrole, N-furfuryl pyrrole, N-furfurylpyrrole, Pyrrole, 1-furfuryl-, 1-(2-Furanmethyl)-1H-pyrrole, 1-(2-Furanylmethyl)-1H-pyrrole (furfurylpyrrole), 1-(2-Furfuryl)-pyrrole, N-Furfuryl pyrrole, N-Furfurylpyrrole, 1-furfuryl-pyrrole, 1h-pyrrole,1-(2-furanylmethyl)- |
| Esol Class | Soluble |
| Functional Groups | cn(c)C, coc |
| Compound Name | 1-Furfurylpyrrole |
| Kingdom | Organic compounds |
| Exact Mass | 147.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 147.068 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 147.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H9NO/c1-2-6-10(5-1)8-9-4-3-7-11-9/h1-7H,8H2 |
| Smiles | C1=CN(C=C1)CC2=CC=CO2 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Substituted pyrroles |
- 1. Outgoing r'ship
FOUND_INto/from Rotheca Serrata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1449669 - 2. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279