2,3-Dimethylbenzofuran
PubChem CID: 2734646
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| Compound Synonyms | 2,3-Dimethylbenzofuran, 3782-00-1, 2,3-dimethyl-1-benzofuran, Benzofuran, 2,3-dimethyl-, FEMA No. 3535, IGH41K1QPK, EINECS 223-245-7, 2,3-Dimethyl-Benzofuran, DTXSID6063191, DIMETHYLBENZOFURAN, 2,3-, 2,3-DIMETHYLBENZOFURAN [FHFI], 2,3-Dimethyl-1-benzofuran, , 2,3-Dimethylcoumarone, 2,3-Dimethyl benzofuran, UNII-IGH41K1QPK, MFCD00078708, 2,3-dimethyl-1-benzouran, SCHEMBL183071, DTXCID7039410, FEMA 3535, CHEBI:173615, BBL103693, GEO-01156, STL557503, AKOS005254592, FD03347, MS-20681, DB-116445, CS-0210739, NS00022121, 2,3-Dimethylbenzofuran, 2,3-Dimethylcoumarone, E77675, Q27280715, 223-245-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 13.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | CccC)occ5cccc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzofurans |
| Description | Present in coffee and roasted onion. Flavorant. 2,3-Dimethylbenzofuran is found in onion-family vegetables and coffee and coffee products. |
| Scaffold Graph Node Level | C1CCC2OCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 144.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dimethyl-1-benzofuran |
| Class | Benzofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O |
| Scaffold Graph Node Bond Level | c1ccc2occc2c1 |
| Inchi Key | YGBXXWTZWLALGR-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2,3-Dimethyl-benzofuran, 2,3-Dimethylcoumarone, Benzofuran, 2,3-dimethyl-, FEMA 3535, 2,3-dimethyl benzofuran |
| Substituent Name | Benzofuran, Benzenoid, Heteroaromatic compound, Furan, Oxacycle, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | coc |
| Compound Name | 2,3-Dimethylbenzofuran |
| Kingdom | Organic compounds |
| Exact Mass | 146.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 146.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H10O/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6H,1-2H3 |
| Smiles | CC1=C(OC2=CC=CC=C12)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzofurans |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.961039