2-[(2-Methyl-2-propanyl)amino]-2-oxoethyl5-nitro-2-furoate | C11H14N2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5CS1
FormulaC11H14N2O6
IUPAC InChI Key
YHOHQRPDCVGSQA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H14N2O6/c1-11(2,3)12-8(14)6-18-10(15)7-4-5-9(19-7)13(16)17/h4-5H,6H2,1-3H3,(H,12,14)
IUPAC Name
[2-(tert-butylamino)-2-oxoethyl] 5-nitrofuran-2-carboxylate
Common Name2-[(2-Methyl-2-propanyl)amino]-2-oxoethyl5-nitro-2-furoate
Canonical SMILES (Daylight)
O=C(c1ccc(o1)[N+](=O)[O-])OCC(=O)NC(C)(C)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249522
ChemSpider ID1803865
ChEMBL ID 1642766
Visibility Public
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Processing Information

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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 Time20:54:57 (hh:mm:ss)

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