1-Methyl-4-[(E)-2-nitrovinyl]benzene | C9H9NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)PP7B
FormulaC9H9NO2
IUPAC InChI Key
JSPNBERPFLONRX-VOTSOKGWSA-N
IUPAC InChI
InChI=1S/C9H9NO2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-7H,1H3/b7-6+
IUPAC Name
1-methyl-4-(2-nitroethenyl)benzene hydroxy-[(E)-2-(4-methylphenyl)ethenyl]-oxoniumylideneazanium 1-methyl-4-[(E)-2-nitroethenyl]benzene
Common Name1-Methyl-4-[(E)-2-nitrovinyl]benzene
Canonical SMILES (Daylight)
Cc1ccc(cc1)/C=C/[N+](=O)[O-]
Number of atoms21
Net Charge0
Forcefieldmultiple
Molecule ID52199
ChemSpider ID586999
ChEMBL ID 230086
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, 2:46:51 (hh:mm:ss)

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