5-Bromo-2-hydroxy-3-methoxybenzaldehyde | C8H7BrO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QZJ3
FormulaC8H7BrO3
IUPAC InChI Key
MMFKBTPDEVLIOR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H7BrO3/c1-12-7-3-6(9)2-5(4-10)8(7)11/h2-4,11H,1H3
IUPAC Name
5-Bromo-2-hydroxy-3-methoxybenzaldehyde
Common Name5-Bromo-2-hydroxy-3-methoxybenzaldehyde
Canonical SMILES (Daylight)
COc1cc(Br)cc(c1O)C=O
Number of atoms19
Net Charge0
Forcefieldmultiple
Molecule ID48173
ChemSpider ID230275
ChEMBL ID 3660317
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time4:52:07 (hh:mm:ss)

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