Methyl5-[(4-cyanophenoxy)methyl]-2-furoate | C14H11NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LJID
FormulaC14H11NO4
IUPAC InChI Key
OKPUMERWJRCRRJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H11NO4/c1-17-14(16)13-7-6-12(19-13)9-18-11-4-2-10(8-15)3-5-11/h2-7H,9H2,1H3
IUPAC Name
methyl 5-[(4-cyanophenoxy)methyl]furan-2-carboxylate
Common NameMethyl5-[(4-cyanophenoxy)methyl]-2-furoate
Canonical SMILES (Daylight)
N#Cc1ccc(cc1)OCc1ccc(o1)C(=O)OC
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID169590
ChemSpider ID824903
ChEMBL ID 1899073
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 Time4 days, 4:48:45 (hh:mm:ss)

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