2-Allylphenol | C9H10O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2LP
FormulaC9H10O
IUPAC InChI Key
QIRNGVVZBINFMX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2
IUPAC Name
2-prop-2-enylphenol
Common Name2-Allylphenol
Canonical SMILES (Daylight)
C=CCc1ccccc1O
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID12986
ChemSpider ID14864
ChEMBL ID 1229950
PDB hetId 2LP
Visibility Public
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NMR Parameters

1H NMR Spectrum

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QM Processing Stage

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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 Time7:49:01 (hh:mm:ss)

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