2,3-Dimethylbenzoic acid
PubChem CID: 11782
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| Compound Synonyms | 2,3-DIMETHYLBENZOIC ACID, 603-79-2, Hemellitic acid, Benzoic acid, 2,3-dimethyl-, EINECS 210-058-0, 2,3-DiMethyl-Benzoic Acid, NSC 407533, BRN 0971590, 7IRP8CA267, 2,3-dimethylbenzenecarboxylic acid, MFCD00002479, NSC-407533, UNII-7IRP8CA267, CHEBI:64823, DTXSID50209061, 4-09-00-01797 (Beilstein Handbook Reference), 2,3-Dimethylbenzoicacid, 2,3-dimethyl benzoic acid, methyl m-toluic acid, vic.-o-Xylylic acid, Medetomidine Impurity 12, Benzoic acid,3-dimethyl-, DIMETHYLBENZOIC ACID, o-Xylene-3-carboxylic Acid, NCIOpen2_003657, SCHEMBL56188, DTXCID70131552, 2,3-Dimethylbenzoic acid, 98%, CS-M0913, NSC407533, AKOS000119378, AC-3248, FD71025, SY004805, TS-03570, D2221, NS00034348, EN300-17252, 2,3-Dimethylbenzoic acid, purum, >=97.0% (T), AN-584/43413323, Q27133467, Z56899190 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC=O)cccccc6C))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 154.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dimethylbenzoic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | RIZUCYSQUWMQLX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | dimethyl benzoic acid (2,3) |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O |
| Compound Name | 2,3-Dimethylbenzoic acid |
| Exact Mass | 150.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 150.17 |
| 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 |
| Inchi | InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11) |
| Smiles | CC1=C(C(=CC=C1)C(=O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Porrectum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9698462