2-Methyl-2-nitro-1-propanol | C4H9NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KJLZ
FormulaC4H9NO3
IUPAC InChI Key
MVGJRISPEUZYAQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C4H9NO3/c1-4(2,3-6)5(7)8/h6H,3H2,1-2H3
IUPAC Name
2-Methyl-2-nitropropan-1-ol
Common Name2-Methyl-2-nitro-1-propanol
Canonical SMILES (Daylight)
OCC([N+](=O)[O-])(C)C
Number of atoms17
Net Charge0
Forcefieldmultiple
Molecule ID44169
ChemSpider ID6202
ChEMBL ID 3187854
Visibility Public
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Format

Molecular Dynamics (MD) Files

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NMR Parameters

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time17 days, 9:11:24 (hh:mm:ss)

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