1,2-Cyclohexanedione
PubChem CID: 13006
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| Compound Synonyms | 1,2-CYCLOHEXANEDIONE, Cyclohexane-1,2-dione, 765-87-7, 1,2-Dioxocyclohexane, Cyclohexanedione, 1,2-Cyclohexadione, Cyclohexan-1,2-dione, MFCD00001648, 1,2-cyclohexandione, CCRIS 6296, EINECS 212-155-3, 75C1OVW0FJ, NSC 32950, BRN 0507419, CHEBI:41674, AI3-25042, NSC-32950, NSC-627435, 1,2-CYCLOHEXANEDIONE,KETONE FORM, 1,2-CYCLOHEXANEDIONE-, DTXSID6061101, 4-07-00-01982 (Beilstein Handbook Reference), NSC627435, 1-2-Cyclohexanedione, cyclohexane-dione, 1,2Dioxocyclohexane, Cyclohexane1,2dione, 1,2-cyclo hexadione, cyclohexane-1,2-quinone, UNII-75C1OVW0FJ, SCHEMBL33935, 1,2-Cyclohexanedione, 97%, CHEMBL189727, SCHEMBL4277215, DTXCID3047893, NSC32950, STR04269, BBL100331, STL553968, AKOS000276702, CS-W007347, FC16073, HY-W007347, PD158251, SY018311, DB-018738, NS00004801, EN300-18736, C06105, A838753, Q27104480, Z90122041, 212-155-3 |
|---|---|
| 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 | CC1CCCCC1C |
| Deep Smiles | O=CCCCCC6=O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC1O |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 110.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | cyclohexane-1,2-dione |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.1 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O2 |
| Scaffold Graph Node Bond Level | O=C1CCCCC1=O |
| Inchi Key | OILAIQUEIWYQPH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 1,2-Cyclohexadione, 1,2-Dioxocyclohexane, Cyclohexan-1,2-dione, 1,2-CYCLOHEXANEDIONE,ketone form, 2-Hydroxy-2-cyclohexen-1-one, Cyclohexane-1,2-dione, Cyclohexanecarbonitrile, 1,2-Cyclohexanedione, 1,2-cyclohexanedione, cyclohexanedione,1,2- |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)C(C)=O |
| Compound Name | 1,2-Cyclohexanedione |
| Kingdom | Organic compounds |
| Exact Mass | 112.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 112.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2 |
| Smiles | C1CCC(=O)C(=O)C1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cyclic ketones |
- 1. Outgoing r'ship
FOUND_INto/from Populus Nigra (Plant) Rel Props:Reference:ISBN:9788185042114