2-Methylbenzofuran
PubChem CID: 20263
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| Compound Synonyms | 2-METHYLBENZOFURAN, 4265-25-2, 2-Methyl-1-benzofuran, 2-Methylcumarone, Benzofuran, 2-methyl-, 2-Methylbenzo[b]furan, 2-methyl-benzofuran, UNII-8X3183BZ3X, 8X3183BZ3X, EINECS 224-249-1, MFCD00005850, AI3-11240, FEMA NO. 4543, DTXSID40863353, 2-METHYLBENZO(B)FURAN, 2-Methyl benzo(b)furan, 2-Methyl-1-benzofuran #, 2-Methylbenzofuran, 96%, SCHEMBL12264, 2- METHYLBENZO(B)FURAN, CHEBI:89722, DTXCID90811985, AKOS015889444, CS-W013412, AC-37134, AS-56948, SY039830, DB-050953, NS00047151, EN300-108850, F11695, Q27161912, Z1255386706, 2-Methylbenzofuran, 2-Methylbenzo[b]furan, 2-Methylcumarone, 224-249-1 |
|---|---|
| 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 |
| Np Classifier Class | Chromones |
| Deep Smiles | Ccccco5)cccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | C1CCC2OCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 122.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-1-benzofuran |
| Prediction Hob | 1.0 |
| Class | Benzofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H8O |
| Scaffold Graph Node Bond Level | c1ccc2occc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GBGPVUAOTCNZPT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1111111111111111 |
| Logs | -3.35 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.061 |
| Synonyms | 2-methylbenzofuran, 2-methylbenzofuranb |
| Esol Class | Soluble |
| Functional Groups | coc |
| Compound Name | 2-Methylbenzofuran |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 132.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 132.058 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 132.16 |
| 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 |
| Esol | -3.3540043999999996 |
| Inchi | InChI=1S/C9H8O/c1-7-6-8-4-2-3-5-9(8)10-7/h2-6H,1H3 |
| Smiles | CC1=CC2=CC=CC=C2O1 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzofurans |
| Np Classifier Superclass | Chromanes |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cinnamomum Tamala (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700407 - 4. Outgoing r'ship
FOUND_INto/from Oldenlandia Diffusa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698580