2,4-dinitro-N-[(Z)-1-thiophen-2-ylprop-2-ynylideneamino]aniline
PubChem CID: 5378860
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCC2CCCC2)CC1 |
| Deep Smiles | C#C/C=N/Ncccccc6[N+]=O)[O-]))))[N+]=O)[O-]))))))))/ccccs5 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(NNCC2CCCS2)CC1 |
| Classyfire Subclass | Nitrobenzenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-dinitro-N-[(Z)-1-thiophen-2-ylprop-2-ynylideneamino]aniline |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H8N4O4S |
| Scaffold Graph Node Bond Level | C(=NNc1ccccc1)c1cccs1 |
| Inchi Key | RVKOTONVDSZJBJ-UVTDQMKNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1-(2-thienyl)-2-propyn-1-one 2,4-dinitrophenyl hydrazone |
| Esol Class | Moderately soluble |
| Functional Groups | C#C/C(c)=N/Nc, c[N+](=O)[O-], csc |
| Compound Name | 2,4-dinitro-N-[(Z)-1-thiophen-2-ylprop-2-ynylideneamino]aniline |
| Exact Mass | 316.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.027 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 316.29 |
| Gi Absorption | False |
| 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/C13H8N4O4S/c1-2-10(13-4-3-7-22-13)14-15-11-6-5-9(16(18)19)8-12(11)17(20)21/h1,3-8,15H/b14-10- |
| Smiles | C#C/C(=N/NC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])/C2=CC=CS2 |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965