1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene
PubChem CID: 126339
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| Compound Synonyms | 71850-77-6, 5-tert-Butyl-2,4-dinitro-m-xylene, 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene, DTXSID9072444, 1-tert-Butyl-3,5-dimethyl-4,6-dinitrobenzene, 3,5-diMeDNB, SCHEMBL4923093, DTXCID2047141, AOJWKPQIUREKNP-UHFFFAOYSA-N, Benzene, 1-(1,1-dimethylethyl)-3,5-dimethyl-2,4-dinitro- |
|---|---|
| Topological Polar Surface Area | 91.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 339.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-tert-butyl-3,5-dimethyl-2,4-dinitrobenzene |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C12H16N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AOJWKPQIUREKNP-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.188 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.098 |
| Compound Name | 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4-dinitrobenzene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.111 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 252.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9601406666666663 |
| Inchi | InChI=1S/C12H16N2O4/c1-7-6-9(12(3,4)5)11(14(17)18)8(2)10(7)13(15)16/h6H,1-5H3 |
| Smiles | CC1=CC(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C(C)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients