2-[(2-Nitrophenyl)amino]-2-oxoethyl4-hydroxybenzoate | C15H12N2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z6K5
FormulaC15H12N2O6
IUPAC InChI Key
UZNGAAHSZUMGNS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H12N2O6/c18-11-7-5-10(6-8-11)15(20)23-9-14(19)16-12-3-1-2-4-13(12)17(21)22/h1-8,18H,9H2,(H,16,19)
IUPAC Name
[2-[(2-nitrophenyl)amino]-2-oxoethyl] 4-hydroxybenzoate
Common Name2-[(2-Nitrophenyl)amino]-2-oxoethyl4-hydroxybenzoate
Canonical SMILES (Daylight)
Oc1ccc(cc1)C(=O)OCC(=O)Nc1c(N(=O)=O)cccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323625
ChemSpider ID4357726
ChEMBL ID 1414502
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 16:48:15 (hh:mm:ss)

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