1,2,6,7-Tetrahydrocyclohepta[fg]acenaphthylene-5,8-dione | C16H12O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FU8B
FormulaC16H12O2
IUPAC InChI Key
DFUIWOPEWSENML-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12O2/c17-13-7-8-14(18)12-6-4-10-2-1-9-3-5-11(13)16(12)15(9)10/h3-6H,1-2,7-8H2
IUPAC Name
Common Name1,2,6,7-Tetrahydrocyclohepta[fg]acenaphthylene-5,8-dione
Canonical SMILES (Daylight)
O=C1CCC(=O)c2c3c1ccc1c3c(cc2)CC1
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID169413
ChemSpider ID210296
ChEMBL ID 1880953
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
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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, 9:16:47 (hh:mm:ss)

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