Ethylbromoacetate | C4H7BrO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CTGQ
FormulaC4H7BrO2
IUPAC InChI Key
PQJJJMRNHATNKG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3
IUPAC Name
ETHYL 2-BROMOACETATE
Common NameEthylbromoacetate
Canonical SMILES (Daylight)
CCOC(=O)CBr
Number of atoms14
Net Charge0
Forcefieldmultiple
Molecule ID38197
ChemSpider ID7462
ChEMBL ID 1085948
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:51:49 (hh:mm:ss)

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