1-Methyl-2-nitro-1H-imidazole-5-carbaldehyde | C5H5N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BS87
FormulaC5H5N3O3
IUPAC InChI Key
LFMJBHCCMSMHPX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C5H6N3O3/c1-7-4(3-9)2-6-5(7)8(10)11/h2-4H,1H3
IUPAC Name
3-methyl-2-nitroimidazole-4-carbaldehyde
Common Name1-Methyl-2-nitro-1H-imidazole-5-carbaldehyde
Canonical SMILES (Daylight)
O=CC1=[CH]=[N]=C(N1C)[N+](=O)[O-]
Number of atoms16
Net Charge0
Forcefieldmultiple
Molecule ID42989
ChemSpider ID90705
ChEMBL ID 3247250
Visibility Public
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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time17 days, 7:15:18 (hh:mm:ss)

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