2,3-Dibromo-6-hydroxy-5-methoxybenzaldehyde | C8H6Br2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7X3Z
FormulaC8H6Br2O3
IUPAC InChI Key
NEQRDPRMCZPVJM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H6Br2O3/c1-13-6-2-5(9)7(10)4(3-11)8(6)12/h2-3,12H,1H3
IUPAC Name
2,3-dibromo-6-hydroxy-5-methoxybenzaldehyde
Common Name2,3-Dibromo-6-hydroxy-5-methoxybenzaldehyde
Canonical SMILES (Daylight)
COc1cc(Br)c(c(c1O)C=O)Br
Number of atoms19
Net Charge0
Forcefieldmultiple
Molecule ID48172
ChemSpider ID4217085
ChEMBL ID 3660308
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 Time1 day, 13:13:04 (hh:mm:ss)

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