1-Methyl-3-phenyl-2,5-dihydro-1H-pyrrole | C11H13N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KAEX
FormulaC11H13N
IUPAC InChI Key
YSXZLMAVUKNKOW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H13N/c1-12-8-7-11(9-12)10-5-3-2-4-6-10/h2-7H,8-9H2,1H3
IUPAC Name
1-methyl-3-phenyl-2,5-dihydropyrrole
Common Name1-Methyl-3-phenyl-2,5-dihydro-1H-pyrrole
Canonical SMILES (Daylight)
CN1CC=C(C1)c1ccccc1
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID87434
ChemSpider ID2290687
ChEMBL ID 455299
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time1 day, 10:38:41 (hh:mm:ss)

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