N-[[5,8-dimethoxy-6-nitro-2-(trifluoromethyl)quinolin-4-yl]methylidene]hydroxylamine
PubChem CID: 298061
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| Compound Synonyms | NSC169727, 52824-12-1, DTXSID70418835 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Deep Smiles | ON=Ccccncc6cOC))ccc6OC))))[N+]=O)[O-])))))))CF)F)F |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | C1CCC2NCCCC2C1 |
| Classyfire Subclass | Nitroquinolines and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[[5,8-dimethoxy-6-nitro-2-(trifluoromethyl)quinolin-4-yl]methylidene]hydroxylamine |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H10F3N3O5 |
| Scaffold Graph Node Bond Level | c1ccc2ncccc2c1 |
| Inchi Key | MPSPJTPSXMKFKV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | acetylneotrichilenone |
| Esol Class | Soluble |
| Functional Groups | CF, cC=NO, cOC, c[N+](=O)[O-], cnc |
| Compound Name | N-[[5,8-dimethoxy-6-nitro-2-(trifluoromethyl)quinolin-4-yl]methylidene]hydroxylamine |
| Exact Mass | 345.057 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 345.057 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 345.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H10F3N3O5/c1-23-8-4-7(19(21)22)12(24-2)10-6(5-17-20)3-9(13(14,15)16)18-11(8)10/h3-5,20H,1-2H3 |
| Smiles | COC1=C2C(=C(C(=C1)[N+](=O)[O-])OC)C(=CC(=N2)C(F)(F)F)C=NO |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360818