5-Bromo-6-methoxyisoquinoline | C10H8BrNO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)919G
FormulaC10H8BrNO
IUPAC InChI Key
XOCPQMZXFCBZIZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H9BrNO/c1-13-9-3-2-7-6-12-5-4-8(7)10(9)11/h2-3,5-6H,4H2,1H3
IUPAC Name
5-bromo-6-methoxyisoquinoline
Common Name5-Bromo-6-methoxyisoquinoline
Canonical SMILES (Daylight)
COc1ccc2c(c1Br)C=[CH]=[N]=C2
Number of atoms21
Net Charge0
Forcefieldmultiple
Molecule ID51177
ChemSpider ID11237830
ChEMBL ID 26259
Visibility Public
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1H NMR Spectrum

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Processing Information

QM Processing Stage

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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 Time20:22:22 (hh:mm:ss)

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