N-Methylpyrrolidone | C5H9NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_MJJ
FormulaC5H9NO
IUPAC InChI Key
SECXISVLQFMRJM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3
IUPAC Name
1-methylpyrrolidin-2-one
Common NameN-Methylpyrrolidone
Canonical SMILES (Daylight)
O=C1CCCN1C
Number of atoms16
Net Charge0
Forcefieldmultiple
Molecule ID5887
ChemSpider ID12814
ChEMBL ID 12543
PDB hetId MB3
Visibility Public
Molecule Tags Marenich et al.

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 Time8:14:51 (hh:mm:ss)

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