3,6,6-Trimethyl-1,5,6,7-tetrahydro-indazol-4-oneoxime | C10H15N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)T7UY
FormulaC10H15N3O
IUPAC InChI Key
XGMNWFVIYXUOGP-JYRVWZFOSA-N
IUPAC InChI
InChI=1S/C10H15N3O/c1-6-9-7(12-11-6)4-10(2,3)5-8(9)13-14/h14H,4-5H2,1-3H3,(H,11,12)/b13-8-
IUPAC Name
Common Name3,6,6-Trimethyl-1,5,6,7-tetrahydro-indazol-4-oneoxime
Canonical SMILES (Daylight)
O/N=C\1/CC(C)(C)Cc2c1c(C)[nH]n2
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID154452
ChemSpider ID12197228
ChEMBL ID 3213226
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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Data

Current Processing StateCompleted
Total Processing Time2 days, 0:46:56 (hh:mm:ss)

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