2-[(2,5-Dimethylbenzyl)amino]-1,4-naphthoquinone | C19H17NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PEMU
FormulaC19H17NO2
IUPAC InChI Key
BAMGJGMVSLXHHE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H17NO2/c1-12-7-8-13(2)14(9-12)11-20-17-10-18(21)15-5-3-4-6-16(15)19(17)22/h3-10,20H,11H2,1-2H3
IUPAC Name
2-[(2,5-dimethylphenyl)methylamino]naphthalene-1,4-dione
Common Name2-[(2,5-Dimethylbenzyl)amino]-1,4-naphthoquinone
Canonical SMILES (Daylight)
Cc1ccc(c(c1)CNC1=CC(=O)c2c(C1=O)cccc2)C
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID23072
ChemSpider ID2036535
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 (ωB97X/6-31G*) DFT (ωB97X/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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Current Processing StateCompleted
Total Processing Time1 day, 15:38:08 (hh:mm:ss)

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