2-[(E)-2-Nitrovinyl]phenol | C8H7NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FSWH
FormulaC8H7NO3
IUPAC InChI Key
PMDYAIGGZBRBFX-AATRIKPKSA-N
IUPAC InChI
InChI=1S/C8H7NO3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H/b6-5+
IUPAC Name
2-[(E)-2-nitroethenyl]phenol 2-(2-nitroethenyl)phenol
Common Name2-[(E)-2-Nitrovinyl]phenol
Canonical SMILES (Daylight)
[O-][N+](=O)/C=C/c1ccccc1O
Number of atoms19
Net Charge0
Forcefieldmultiple
Molecule ID46716
ChemSpider ID4713276
ChEMBL ID 231045
Visibility Public
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1H NMR Spectrum

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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time14 days, 23:57:09 (hh:mm:ss)

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