4-[2,4-Dinitro-5-(2,4,6-trimethylphenoxy)anilino]benzonitrile
PubChem CID: 49777919
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| Compound Synonyms | SCHEMBL2896050, CHEMBL1173109, 4-[2,4-dinitro-5-(2,4,6-trimethylphenoxy)anilino]benzonitrile, N-(4'-Cyanophenyl)-2,4-dinitro-5-(2',4',6'-trimethylphenoxy)-aniline |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2,4-dinitro-5-(2,4,6-trimethylphenoxy)anilino]benzonitrile |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C22H18N4O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IQTVWGJWEJIBHJ-UHFFFAOYSA-N |
| Fcsp3 | 0.1363636363636363 |
| Logs | -7.482 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.373 |
| Compound Name | 4-[2,4-Dinitro-5-(2,4,6-trimethylphenoxy)anilino]benzonitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.128 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.128 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.254113219354839 |
| Inchi | InChI=1S/C22H18N4O5/c1-13-8-14(2)22(15(3)9-13)31-21-10-18(19(25(27)28)11-20(21)26(29)30)24-17-6-4-16(12-23)5-7-17/h4-11,24H,1-3H3 |
| Smiles | CC1=CC(=C(C(=C1)C)OC2=C(C=C(C(=C2)NC3=CC=C(C=C3)C#N)[N+](=O)[O-])[N+](=O)[O-])C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all