1,2-Dimethylnaphthalene
PubChem CID: 11317
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| Compound Synonyms | 1,2-DIMETHYLNAPHTHALENE, 573-98-8, Naphthalene, dimethyl-, Naphthalene, 1,2-dimethyl-, 1,2-DMN, 1,2-Dimethyl-naphthalene, MFCD00004035, CHEBI:34052, 23T7O135BD, EINECS 209-364-7, EINECS 249-241-5, NSC 59832, NSC-59832, CHEMBL382541, DTXSID1058717, DSSTox_CID_5130, DSSTox_RID_77675, 1,2-Dimethyl naphthalene, DSSTox_GSID_25130, CAS-28804-88-8, UNII-23T7O135BD, Naphthalene,2-dimethyl-, Naphthalene, 1,2dimethyl, BIDD:ER0550, DTXCID605130, 1,2-Dimethylnaphthalene, 95%, 1,2-Dimethylnaphthalene, 98%, Naphthalene, 1,2-dimethyl-(8CI), NSC59832, Tox21_202167, Tox21_303140, BDBM50159280, STL196684, AKOS015842353, AS-0224, NCGC00091381-01, NCGC00257181-01, NCGC00259716-01, Naphthalene, 1,2-dimethyl-(8CI)(9CI), SY049925, 1,2-Dimethylnaphthalene, analytical standard, CS-0204519, D0747, NS00005181, D89712, Q27115775, 209-364-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Phenanthrenes |
| Deep Smiles | Ccccccc6C))cccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 150.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05177, P11509, P20852, P16473, Q12809 |
| Iupac Name | 1,2-dimethylnaphthalene |
| Prediction Hob | 1.0 |
| Class | Naphthalenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT208, NPT240, NPT210 |
| Xlogp | 4.3 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12 |
| Scaffold Graph Node Bond Level | c1ccc2ccccc2c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QNLZIZAQLLYXTC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.874 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.845 |
| Synonyms | 1,2-DMN, 1,2,dimethylnaphthalene, dimethylnaphthalene |
| Esol Class | Moderately soluble |
| Compound Name | 1,2-Dimethylnaphthalene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 156.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.094 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 156.22 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.140580266666666 |
| Inchi | InChI=1S/C12H12/c1-9-7-8-11-5-3-4-6-12(11)10(9)2/h3-8H,1-2H3 |
| Smiles | CC1=C(C2=CC=CC=C2C=C1)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Naphthalenes |
| Np Classifier Superclass | Phenanthrenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ageratum Houstonianum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700579 - 2. Outgoing r'ship
FOUND_INto/from Bergenia Purpurascens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1689 - 3. Outgoing r'ship
FOUND_INto/from Bergenia Stracheyi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1689 - 4. Outgoing r'ship
FOUND_INto/from Crithmum Maritimum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090605 - 5. Outgoing r'ship
FOUND_INto/from Meconopsis Punicea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all