N'-[(1E,2Z)-2-Bromo-3-phenyl-2-propen-1-ylidene]cyclopropanecarbohydrazide | C13H13BrN2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6KEI
FormulaC13H13BrN2O
IUPAC InChI Key
HMOTYVUWCHRUBV-MSDVTEOZSA-N
IUPAC InChI
InChI=1S/C13H13BrN2O/c14-12(8-10-4-2-1-3-5-10)9-15-16-13(17)11-6-7-11/h1-5,8-9,11H,6-7H2,(H,16,17)/b12-8-,15-9+
IUPAC Name
N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]cyclopropanecarboxamide N-[(2-bromo-3-phenylprop-2-enylidene)amino]cyclopropanecarboxamide
Common NameN'-[(1E,2Z)-2-Bromo-3-phenyl-2-propen-1-ylidene]cyclopropanecarbohydrazide
Canonical SMILES (Daylight)
Br/C(=C\c1ccccc1)/C=N/NC(=O)C1CC1
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID173634
ChemSpider ID5283852
ChEMBL ID 3211206
Visibility Public
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1H NMR Spectrum

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Processing Information

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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 Time9 days, 11:54:57 (hh:mm:ss)

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