3,6-Dimethyl-4-nitropyridazine1-oxide | C6H8N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7D01
FormulaC6H8N3O3
IUPAC InChI Key
CANRGXYOKBWBIE-LURJTMIESA-N
IUPAC InChI
InChI=1S/C6H9N3O3/c1-4-3-6(9(11)12)5(2)7-8(4)10/h3,6,8H,1-2H3/t6-/m0/s1
IUPAC Name
Common Name3,6-Dimethyl-4-nitropyridazine1-oxide
Canonical SMILES (Daylight)
CC1=C[C@H](N(=O)=O)C(=N[N+]1[O-])C
Number of atoms20
Net Charge1
Forcefieldmultiple
Molecule ID90627
ChemSpider ID87080
ChEMBL ID 1986917
Visibility Public
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Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:27:44 (hh:mm:ss)

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