2,3-Dimethylbenzaldehyde
PubChem CID: 34224
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| Compound Synonyms | 2,3-Dimethylbenzaldehyde, 5779-93-1, DIMETHYLBENZALDEHYDE, 28351-09-9, MFCD00798004, DTXSID901346389, Hemellitaldehyde, o-Xylene-3-carboxaldehyde, Dimethylformylbenzene, xylene-formaldehyde, 2,3-dimethyl-benzaldehyde, 2,3-Dimethyl benzaldehyde, SCHEMBL29444, 2,3-Dimethylbenzaldehyde, 97%, UIFVCPMLQXKEEU-UHFFFAOYSA-N, DTXCID401379167, AKOS009075841, AC-3263, CS-W011069, PS-5803, SY004732, DB-005837, D3463, EN300-22063, Z147641438, InChI=1/C9H10O/c1-7-4-3-5-9(6-10)8(7)2/h3-6H,1-2H |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | O=Ccccccc6C))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoyl derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 120.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dimethylbenzaldehyde |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UIFVCPMLQXKEEU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -3.108 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.462 |
| Synonyms | dimethylbenzaldehyde |
| Esol Class | Soluble |
| Functional Groups | cC=O |
| Compound Name | 2,3-Dimethylbenzaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 134.073 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 134.073 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 134.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.4989036000000002 |
| Inchi | InChI=1S/C9H10O/c1-7-4-3-5-9(6-10)8(7)2/h3-6H,1-2H3 |
| Smiles | CC1=C(C(=CC=C1)C=O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Arguta (Plant) Rel Props:Reference:https://doi.org/10.1016/s0031-9422(03)00142-0 - 2. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all