(3Z)-6-Hydroxy-3-(1H-pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one | C13H10N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YZZF
FormulaC13H10N2O2
IUPAC InChI Key
KOHKGQTZQNTGFF-WDZFZDKYSA-N
IUPAC InChI
InChI=1S/C13H10N2O2/c16-9-3-4-10-11(6-8-2-1-5-14-8)13(17)15-12(10)7-9/h1-7,14,16H,(H,15,17)/b11-6-
IUPAC Name
(3Z)-6-hydroxy-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
Common Name(3Z)-6-Hydroxy-3-(1H-pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one
Canonical SMILES (Daylight)
Oc1ccc2c(c1)NC(=O)/C/2=C\c1ccc[nH]1
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID116101
ChemSpider ID23295267
ChEMBL ID 231716
Visibility Public
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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
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Data

Current Processing StateCompleted
Total Processing Time14:37:48 (hh:mm:ss)

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