Phenyl6-nitro-2-oxo-2H-chromene-3-carboxylate | C16H9NO6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8PTK
FormulaC16H9NO6
IUPAC InChI Key
CHOOTJDIABKERW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H9NO6/c18-15(22-12-4-2-1-3-5-12)13-9-10-8-11(17(20)21)6-7-14(10)23-16(13)19/h1-9H
IUPAC Name
phenyl 6-nitro-2-oxochromene-3-carboxylate
Common NamePhenyl6-nitro-2-oxo-2H-chromene-3-carboxylate
Canonical SMILES (Daylight)
O=N(=O)c1ccc2oc(=O)c(cc2c1)C(=O)Oc1ccccc1
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID205308
ChemSpider ID17104230
ChEMBL ID 457121
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 Time1 day, 8:46:09 (hh:mm:ss)

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