9,10-Dioxo-9,10-dihydroanthracene-2-carbaldehyde
PubChem CID: 344310
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| Compound Synonyms | 6363-86-6, 9,10-dioxo-9,10-dihydroanthracene-2-carbaldehyde, 9,10-dioxoanthracene-2-carbaldehyde, anthraquinone-2-aldehyde, NSC401158, 9,10-DIOXO-9,10-DIHYDRO-ANTHRACENE-2-CARBALDEHYDE, 2-Anthraquinonecarboxaldehyde, SCHEMBL2372163, DTXSID40322394, XBWFYFHSIFEXMY-UHFFFAOYSA-N, MFCD00795515, 9,10-dioxo-anthracene-2-carbaldehyde, AKOS022659624, NSC-401158, DA-04134, 2-Anthraldehyde,10-dihydro-9,10-dioxo-, F72533, AG-690/36498003, 2-Anthracenecarboxaldehyde,10-dihydro-9,10-dioxo-, 9,10-dioxo-9,10-dihydro-2-anthracenecarbaldehyde |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2C(C)C2CCCCC12 |
| Np Classifier Class | Anthraquinones and anthrones |
| Deep Smiles | O=Ccccccc6)C=O)ccC6=O))cccc6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Anthracenes |
| Scaffold Graph Node Level | OC1C2CCCCC2C(O)C2CCCCC12 |
| Classyfire Subclass | Anthraquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,10-dioxoanthracene-2-carbaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H8O3 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2C(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XBWFYFHSIFEXMY-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.0 |
| Logs | -5.398 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.648 |
| Synonyms | anthraquinone-2-carboxaldehyde |
| Esol Class | Soluble |
| Functional Groups | cC(c)=O, cC=O |
| Compound Name | 9,10-Dioxo-9,10-dihydroanthracene-2-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 236.22 |
| 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 | -3.905434533333333 |
| Inchi | InChI=1S/C15H8O3/c16-8-9-5-6-12-13(7-9)15(18)11-4-2-1-3-10(11)14(12)17/h1-8H |
| Smiles | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)C=O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Polycyclic aromatic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Reference:ISBN:9788172361150