3-Methylveratrole
PubChem CID: 78215
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| Compound Synonyms | 2,3-Dimethoxytoluene, 4463-33-6, 1,2-Dimethoxy-3-methylbenzene, 3-Methylveratrole, Benzene, 1,2-dimethoxy-3-methyl-, dimethoxytoluene, MFCD00008379, 1,2-dimethoxy-3-methyl-benzene, EINECS 224-726-4, AI3-11031, DTXSID40196259, NSC 72350, NSC-72350, o-Homoveratrole, NSC72350, 2,3-dimethoxy-toluene, Toluene, 2,3-dimethoxy-, 5PN3R2H4NL, NCIOpen2_000509, 2,3-Dimethoxytoluene, 99%, SCHEMBL134856, 1-methyl-2,3-dimethoxybenzene, 3-Methyl-1,2-dimethoxybenzene, 3-Methylcatechol, dimethyl ether, DTXCID00118750, 1,2-Dimethoxy-3-methylbenzene #, CS-M3411, AKOS015889103, FD10457, FD70990, AS-48858, SY100999, DB-051239, NS00031447, EN300-115801, InChI=1/C9H12O2/c1-7-5-4-6-8(10-2)9(7)11-3/h4-6H,1-3H, 224-726-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COccOC))cccc6C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxybenzenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 114.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2-dimethoxy-3-methylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | WMXFNCKPYCAIQW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2,3-dimethoxytoluene |
| Esol Class | Soluble |
| Functional Groups | cOC |
| Compound Name | 3-Methylveratrole |
| Exact Mass | 152.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 152.19 |
| 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/C9H12O2/c1-7-5-4-6-8(10-2)9(7)11-3/h4-6H,1-3H3 |
| Smiles | CC1=C(C(=CC=C1)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700004 - 2. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699624