Naphtho[2,3-d][1,3]dioxole-6-carbonitrile | C12H7NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NQCJ
FormulaC12H7NO2
IUPAC InChI Key
IKDFUPGVIMSEPZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H7NO2/c13-6-8-1-2-9-4-11-12(15-7-14-11)5-10(9)3-8/h1-5H,7H2
IUPAC Name
Common NameNaphtho[2,3-d][1,3]dioxole-6-carbonitrile
Canonical SMILES (Daylight)
N#Cc1ccc2c(c1)cc1c(c2)OCO1
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID57842
ChemSpider ID318867
ChEMBL ID 1989177
Visibility Public
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NMR Parameters

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, 1:20:40 (hh:mm:ss)

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