1-Phenyl-6,7-dihydropyrrolo[2,3-c]azepine-4,8(1H,5H)-dione | C14H12N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)J9MX
FormulaC14H12N2O2
IUPAC InChI Key
NISKDBLEYNFCGZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H12N2O2/c17-12-6-8-15-14(18)13-11(12)7-9-16(13)10-4-2-1-3-5-10/h1-5,7,9H,6,8H2,(H,15,18)
IUPAC Name
Common Name1-Phenyl-6,7-dihydropyrrolo[2,3-c]azepine-4,8(1H,5H)-dione
Canonical SMILES (Daylight)
O=C1NCCC(=O)c2c1n(cc2)c1ccccc1
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID168965
ChemSpider ID26606976
ChEMBL ID 1796979
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 6:02:53 (hh:mm:ss)

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