4-Bromo-2-[(2E)-3-(2,4-dichlorophenyl)-2-propenoyl]-7-(methylamino)-2,4,6-cycloheptatrien-1-one | C17H12BrCl2NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z5Q2
FormulaC17H12BrCl2NO2
IUPAC InChI Key
KDIIQZAHDUSVDR-XVNBXDOJSA-N
IUPAC InChI
InChI=1S/C17H12BrCl2NO2/c1-21-15-6-4-11(18)8-13(17(15)23)16(22)7-3-10-2-5-12(19)9-14(10)20/h2-9H,1H3,(H,21,23)/b7-3+
IUPAC Name
Common Name4-Bromo-2-[(2E)-3-(2,4-dichlorophenyl)-2-propenoyl]-7-(methylamino)-2,4,6-cycloheptatrien-1-one
Canonical SMILES (Daylight)
Oc1c(C(=O)/C=C/c2ccc(cc2Cl)Cl)cc(Br)cc/c/1=N\C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323699
ChemSpider ID7792166
ChEMBL ID 1416382
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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Data

Current Processing StateCompleted
Total Processing Time2 days, 6:00:01 (hh:mm:ss)

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