Bicyclo[3.1.1]hept-3-en-2-one
PubChem CID: 71360359
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| Compound Synonyms | Bicyclo[3.1.1]hept-3-en-2-one, 39799-12-7, 3-Norpinen-2-one, SCHEMBL16779810, DTXSID00784156 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC1C2 |
| Deep Smiles | O=CC=CCCC6C4 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC2CC1C2 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 152.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | bicyclo[3.1.1]hept-3-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H8O |
| Scaffold Graph Node Bond Level | O=C1C=CC2CC1C2 |
| Inchi Key | XHBHHEUCDDSMHQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | bicyclo [3.1.1] hept-3-en-2-one, bicyclo[3,1,1]hept-3-en-2-one |
| Esol Class | Very soluble |
| Functional Groups | CC=CC(C)=O |
| Compound Name | Bicyclo[3.1.1]hept-3-en-2-one |
| Exact Mass | 108.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 108.058 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 108.14 |
| Gi Absorption | True |
| 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/C7H8O/c8-7-2-1-5-3-6(7)4-5/h1-2,5-6H,3-4H2 |
| Smiles | C1C2CC1C(=O)C=C2 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cedrus Libani (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.813249 - 2. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1491331