Methyl4-(4-methoxyphenoxy)-3-nitrobenzoate | C15H13NO6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)50CH
FormulaC15H13NO6
IUPAC InChI Key
QJEATNQMIVSCAW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13NO6/c1-20-11-4-6-12(7-5-11)22-14-8-3-10(15(17)21-2)9-13(14)16(18)19/h3-9H,1-2H3
IUPAC Name
Common NameMethyl4-(4-methoxyphenoxy)-3-nitrobenzoate
Canonical SMILES (Daylight)
COC(=O)c1cc(c(Oc2ccc(cc2)OC)cc1)N(=O)=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID314436
ChemSpider ID23308605
ChEMBL ID 249387
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
Non-Bonded Interactions Bonds Rule Based:

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Data

Current Processing StateCompleted
Total Processing Time30 days, 13:11:37 (hh:mm:ss)

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