1,2-Cyclopentanedione
PubChem CID: 566657
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| Compound Synonyms | 1,2-Cyclopentanedione, cyclopentane-1,2-dione, 3008-40-0, MFCD00045446, 1,2-cyclopentadione, cyclopentanedione, cyclopentane-1,2-quinone, DTXSID60952490, AC2232, AKOS017344721, SY057516, DB-092807, EN300-41495, F8885-0660 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1C |
| Deep Smiles | O=CCCCC5=O |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCC1O |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | cyclopentane-1,2-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H6O2 |
| Scaffold Graph Node Bond Level | O=C1CCCC1=O |
| Inchi Key | CIISBNCSMVCNIP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,2-cyclopentane dione |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C(C)=O |
| Compound Name | 1,2-Cyclopentanedione |
| Exact Mass | 98.0368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 98.0368 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 98.1 |
| 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/C5H6O2/c6-4-2-1-3-5(4)7/h1-3H2 |
| Smiles | C1CC(=O)C(=O)C1 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Marsilea Quadrifolia (Plant) Rel Props:Reference:ISBN:9770972795006