4-ACETYL-3,5-DIMETHYL-1H-PYRROLE-2-CARBOXYLICACID | C9H10NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)W137
FormulaC9H10NO3
IUPAC InChI Key
SQFWNYAZHOVSPA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H11NO3/c1-4-7(6(3)11)5(2)10-8(4)9(12)13/h10H,1-3H3,(H,12,13)
IUPAC Name
4-Acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
Common Name4-ACETYL-3,5-DIMETHYL-1H-PYRROLE-2-CARBOXYLICACID
Canonical SMILES (Daylight)
CC(=O)c1c(C)[nH]c(c1C)C(=O)O
Number of atoms23
Net Charge-1
Forcefieldmultiple
Molecule ID75754
ChemSpider ID193908
ChEMBL ID 1876820
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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Current Processing StateCompleted
Total Processing Time11:34:15 (hh:mm:ss)

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