1-(2,3-Dihydro-1,4-benzodioxin-6-yl)guanidine | C9H11N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4O2H
FormulaC9H11N3O2
IUPAC InChI Key
ZLZVQUNNCBYGCV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H12N3O2/c10-9(11)12-6-1-2-7-8(5-6)14-4-3-13-7/h1-2,5,12H,3-4,10-11H2
IUPAC Name
Common Name1-(2,3-Dihydro-1,4-benzodioxin-6-yl)guanidine
Canonical SMILES (Daylight)
NC(=N)Nc1ccc2c(c1)OCCO2
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID86978
ChemSpider ID23289183
ChEMBL ID 242839
Visibility Public
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1H NMR Spectrum

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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, 12:49:03 (hh:mm:ss)

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