3,4-Dimethylbenzonitrile
PubChem CID: 89884
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| Compound Synonyms | 3,4-Dimethylbenzonitrile, 22884-95-3, Benzonitrile, 3,4-dimethyl-, 3,4-dimethyl-benzonitrile, 1,2-Dimethyl-4-cyanobenzene, BRN 0970523, EINECS 245-293-8, MFCD00016380, UNII-9478C1670I, 9478C1670I, 3,4-Dimethylbenzoic acid nitrile, DTXSID80177426, 0-09-00-00536 (Beilstein Handbook Reference), 3,4-dimethyl benzonitrile, 3.4-Dimethylbenzonitril, 3,4,-dimethyl-benzonitrile, SCHEMBL1436903, CHEMBL3248214, DTXCID3099917, AKOS007930466, CS-W019474, FD70442, AC-19497, SY033865, TS-01710, DB-021938, NS00027287, Q27271657, F9995-1329 |
|---|---|
| Topological Polar Surface Area | 23.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 153.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dimethylbenzonitrile |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C9H9N |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWISXYQFTOYGRO-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.433 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.724 |
| Compound Name | 3,4-Dimethylbenzonitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 131.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 131.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 131.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5085036 |
| Inchi | InChI=1S/C9H9N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,1-2H3 |
| Smiles | CC1=C(C=C(C=C1)C#N)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
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