Bicyclo[3.1.1]heptan-2-one
PubChem CID: 548958
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| Compound Synonyms | Bicyclo[3.1.1]heptan-2-one, 17159-87-4, MFCD19689157, DTXSID70338408, Bicyclo(3.1.1)heptan-2-one, norpinan-2-one, norpinone, bicyclo[3,1,1]heptan-2-one, SCHEMBL8206110, DTXCID40289493, AKOS022177627, (1r,5s)-bicyclo[3.1.1]heptan-2-one, AS-51429, SY199598, CS-0448350, EN300-203058, P12658, EN300-7431260 |
|---|---|
| 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=CCCCCC6C4 |
| 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 | 122.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | bicyclo[3.1.1]heptan-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H10O |
| Scaffold Graph Node Bond Level | O=C1CCC2CC1C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PMAXNHPFNDQMAO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.163 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.149 |
| Synonyms | bicyclo (3.1.1)heptan-2-one |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Bicyclo[3.1.1]heptan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 110.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 110.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 110.15 |
| 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 |
| Esol | -1.0395671999999998 |
| Inchi | InChI=1S/C7H10O/c8-7-2-1-5-3-6(7)4-5/h5-6H,1-4H2 |
| Smiles | C1CC(=O)C2CC1C2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Pulchellus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Salvia Virgata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.958560