2-Ethylnaphthalene
PubChem CID: 13652
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| Compound Synonyms | 2-ETHYLNAPHTHALENE, 939-27-5, Naphthalene, 2-ethyl-, beta-Ethylnaphthalene, 2-Ethyl-naphthalene, .beta.-Ethylnaphthalene, EINECS 213-360-0, MFCD00004127, NSC 59389, CHEMBL370944, DTXSID9061330, NSC-59389, Bethyl naphthalene, betaEthylnaphthalene, NSC59389, Ethylnaphthalene, 2, Naphthalene, 2ethyl, Naphthalene, 2-ethyl, B-ETHYL NAPTHALENE, NAPTHALENE, 2-ETHYL, 2-Ethylnaphthalene, >=99%, QR6992R4PR, WLN: L66J C2, DTXCID1048887, RJTJVVYSTUQWNI-UHFFFAOYSA-, BDBM50159278, MFCD00084376, AKOS015912895, AS-56938, SY051582, DB-057450, CS-0152501, E0147, NS00039769, D83899, InChI=1/C12H12/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h3-9H,2H2,1H3, 213-360-0 |
|---|---|
| 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 | CCcccccc6)cccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 139.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethylnaphthalene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12 |
| Scaffold Graph Node Bond Level | c1ccc2ccccc2c1 |
| Inchi Key | RJTJVVYSTUQWNI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-ethylnaphthalene |
| Esol Class | Moderately soluble |
| Compound Name | 2-Ethylnaphthalene |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H12/c1-2-10-7-8-11-5-3-4-6-12(11)9-10/h3-9H,2H2,1H3 |
| Smiles | CCC1=CC2=CC=CC=C2C=C1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenanthrenoids |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Coccinea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060408