2,4-Dichloro-1,5-dimethoxy-3-methylbenzene | C9H10Cl2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WASN
FormulaC9H10Cl2O2
IUPAC InChI Key
GNZVDWNVKZQTAV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H10Cl2O2/c1-5-8(10)6(12-2)4-7(13-3)9(5)11/h4H,1-3H3
IUPAC Name
2,4-dichloro-1,5-dimethoxy-3-methylbenzene
Common Name2,4-Dichloro-1,5-dimethoxy-3-methylbenzene
Canonical SMILES (Daylight)
COc1cc(OC)c(c(c1Cl)C)Cl
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID60952
ChemSpider ID557717
ChEMBL ID 502698
Visibility Public
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1H NMR Spectrum

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time6 days, 16:02:07 (hh:mm:ss)

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