5,7-Dichloro-2-[(dimethylamino)methyl]-8-quinolinol | C12H12Cl2N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HN8Y
FormulaC12H12Cl2N2O
IUPAC InChI Key
SBCVJVBROOPCDR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H13Cl2N2O/c1-16(2)6-7-3-4-8-9(13)5-10(14)12(17)11(8)15-7/h3-5,8,17H,6H2,1-2H3
IUPAC Name
5,7-dichloro-2-(dimethylaminomethyl)quinolin-8-ol
Common Name5,7-Dichloro-2-[(dimethylamino)methyl]-8-quinolinol
Canonical SMILES (Daylight)
CN(C[C]1=CC=c2c(=[N]=1)c(O)c(cc2Cl)Cl)C
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID156051
ChemSpider ID8191585
ChEMBL ID 3634131
Visibility Public
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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
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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 Time2 days, 2:19:33 (hh:mm:ss)

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