Tropolone
PubChem CID: 10789
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| Compound Synonyms | Tropolone, 533-75-5, 2-Hydroxycyclohepta-2,4,6-trienone, Purpurocatechol, 2-hydroxycyclohepta-2,4,6-trien-1-one, 2-Hydroxytropone, 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-, 2-Hydroxy-2,4,6-cycloheptatrien-1-one, 2-Hydroxy-2,4,6-cycloheptatrienone, MFCD00004158, Tropomyosins, CCRIS 6609, EINECS 208-577-2, NSC 89303, BRN 1904978, 7L6DL16P1T, 2-Hydroxy-2,4,6-cycloheptatriene-1-one, DTXSID8049416, CHEBI:79966, NSC89303, TROPOLONE [MI], .ALPHA.-TROPOLONE, NSC-89303, TROPOLONE [WHO-DD], CHEMBL121188, DTXCID7029376, 4-08-00-00159 (Beilstein Handbook Reference), UNII-7L6DL16P1T, 2Hydroxytropone, 0TR, 2-Hydroxy-2,4,6-cycloheptatrien-1-one, 2-Hydroxytropone, NSC 89303, Purpurocatechol, a-Tropolone, Tropolone, 98%, ALPHA-TROPOLONE, TROPOLONE [INCI], NCIMech_000829, SCHEMBL42739, SCHEMBL14016544, 2Hydroxy2,4,6cycloheptatrienone, 2Hydroxycyclohepta2,4,6trienone, 2Hydroxy2,4,6cycloheptatrien1one, HY-N7135, Tox21_202924, 2,4,6Cycloheptatrien1one, 2hydroxy, AC1614, BDBM50236983, CCG-35867, s5688, 2-Hydroxy-cyclohepta-2,4,6-trienone, AKOS015900394, Tropolone, purum, >=98.0% (GC), CS-W013560, 2,6-Cycloheptatrien-1-one, 2-hydroxy-, NCGC00260470-01, AC-25757, AS-14018, CAS-533-75-5, NCI60_041986, SY009930, 2-hydroxy-2,4,6-cycloheptatrien -1-one, 1,4,6-Cycloheptatrien-1-one, 2-hydroxy-, DB-052324, NS00032738, T0606, EN300-124250, (2E,4Z,6Z)-2-hydroxycyclohepta-2,4,6-trienone, Q19952843, F0001-1377, InChI=1/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCC1 |
| Deep Smiles | Occccccc7=O |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Tropones |
| Scaffold Graph Node Level | OC1CCCCCC1 |
| Classyfire Subclass | Tropolones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 209.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxycyclohepta-2,4,6-trien-1-one |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbon derivatives |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H6O2 |
| Scaffold Graph Node Bond Level | O=c1cccccc1 |
| Inchi Key | MDYOLVRUBBJPFM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | tropolone |
| Esol Class | Very soluble |
| Functional Groups | c=O, cO |
| Compound Name | Tropolone |
| Exact Mass | 122.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 122.037 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 122.12 |
| 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/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9) |
| Smiles | C1=CC=C(C(=O)C=C1)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Caesia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884781