2-Cyclopropyl-1-methyl-5-nitro-1H-imidazole | C7H10N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F8TV
FormulaC7H10N3O2
IUPAC InChI Key
MNSHSBNNVGVZOU-ZCFIWIBFSA-N
IUPAC InChI
InChI=1S/C7H10N3O2/c1-9-6(10(11)12)4-8-7(9)5-2-3-5/h4-6H,2-3H2,1H3/t6-/m1/s1
IUPAC Name
Common Name2-Cyclopropyl-1-methyl-5-nitro-1H-imidazole
Canonical SMILES (Daylight)
CN1C(=[N]=C[C@H]1N(=O)=O)C1CC1
Number of atoms22
Net Charge1
Forcefieldmultiple
Molecule ID84764
ChemSpider ID84349
ChEMBL ID 347332
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time8:50:00 (hh:mm:ss)

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