Ethyl[(2E)-2-(3-bromobenzylidene)hydrazino](oxo)acetate | C11H11BrN2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A8I3
FormulaC11H11BrN2O3
IUPAC InChI Key
BDHOYXFMLJHGAY-NTUHNPAUSA-N
IUPAC InChI
InChI=1S/C11H11BrN2O3/c1-2-17-11(16)10(15)14-13-7-8-4-3-5-9(12)6-8/h3-7H,2H2,1H3,(H,14,15)/b13-7+
IUPAC Name
ethyl 2-[2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoacetate ethyl 2-[(2E)-2-[(3-bromophenyl)methylidene]hydrazinyl]-2-oxoacetate
Common NameEthyl[(2E)-2-(3-bromobenzylidene)hydrazino](oxo)acetate
Canonical SMILES (Daylight)
CCOC(=O)C(=O)N/N=C/c1cccc(c1)Br
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID138131
ChemSpider ID5273025
ChEMBL ID 3207681
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
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, 10:51:57 (hh:mm:ss)

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