Phthalimide,N-(p-methoxybenzyl)-, | C16H13NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0I6S
FormulaC16H13NO3
IUPAC InChI Key
KBSAUETWMISGCC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H13NO3/c1-20-12-8-6-11(7-9-12)10-17-15(18)13-4-2-3-5-14(13)16(17)19/h2-9H,10H2,1H3
IUPAC Name
2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
Common NamePhthalimide,N-(p-methoxybenzyl)-,
Canonical SMILES (Daylight)
COc1ccc(cc1)CN1C(=O)c2c(C1=O)cccc2
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248521
ChemSpider ID453454
ChEMBL ID 1594493
Visibility Public
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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 Time34 days, 22:59:59 (hh:mm:ss)

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