2-Methoxy-N-[(5-nitro-2-thienyl)methyl]aniline | C12H12N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RMZI
FormulaC12H12N2O3S
IUPAC InChI Key
NOUMACRHVJYYLO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H12N2O3S/c1-17-11-5-3-2-4-10(11)13-8-9-6-7-12(18-9)14(15)16/h2-7,13H,8H2,1H3
IUPAC Name
2-methoxy-N-[(5-nitrothiophen-2-yl)methyl]aniline
Common Name2-Methoxy-N-[(5-nitro-2-thienyl)methyl]aniline
Canonical SMILES (Daylight)
COc1ccccc1NCc1ccc(s1)[N+](=O)[O-]
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID166467
ChemSpider ID685668
ChEMBL ID 1503544
Visibility Public
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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 Time3:51:25 (hh:mm:ss)

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