N-[(1,3-Benzodioxol-5-ylcarbonyl)oxy]-4-bromobenzenecarboximidamide | C15H11BrN2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5C33
FormulaC15H11BrN2O4
IUPAC InChI Key
PXDYSWGYXBLZMD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H11BrN2O4/c16-11-4-1-9(2-5-11)14(17)18-22-15(19)10-3-6-12-13(7-10)21-8-20-12/h1-7H,8H2,(H2,17,18)
IUPAC Name
Common NameN-[(1,3-Benzodioxol-5-ylcarbonyl)oxy]-4-bromobenzenecarboximidamide
Canonical SMILES (Daylight)
Brc1ccc(cc1)C(=N)NOC(=O)c1ccc2c(c1)OCO2
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID243408
ChemSpider ID2214901
ChEMBL ID 1385340
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 Time34 days, 22:59:59 (hh:mm:ss)

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