1,4-Dimethyl-azulene
PubChem CID: 6429347
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| Compound Synonyms | 1,4-dimethylazulene, 1,4-Dimethyl-azulene, Azulene, 1,4-dimethyl-, 1127-69-1, DTXSID00423917, 1,4-Dimethylazulen, DTXCID20374755 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2CC1 |
| Deep Smiles | Ccccc-c5ccccc7C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | C1CCC2CCCC2CC1 |
| Classyfire Subclass | Olefins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 150.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4-dimethylazulene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12 |
| Scaffold Graph Node Bond Level | c1ccc2cccc-2cc1 |
| Inchi Key | FKBGSRCZHMNHGG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,4-dimethylazulene |
| Esol Class | Soluble |
| Compound Name | 1,4-Dimethyl-azulene |
| Exact Mass | 156.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.094 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 156.22 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H12/c1-9-5-3-4-6-11-10(2)7-8-12(9)11/h3-8H,1-2H3 |
| Smiles | CC1=CC=CC=C2C1=CC=C2C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Salviifolium (Plant) Rel Props:Reference:https://doi.org/10.5650/jos.ess14059