Methyl4-chlorocinnamate | C10H9ClO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V11O
FormulaC10H9ClO2
IUPAC InChI Key
IIBXQGYKZKOORG-QPJJXVBHSA-N
IUPAC InChI
InChI=1S/C10H9ClO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-7H,1H3/b7-4+
IUPAC Name
methyl (E)-3-(4-chlorophenyl)prop-2-enoate methyl 3-(4-chlorophenyl)prop-2-enoate
Common NameMethyl4-chlorocinnamate
Canonical SMILES (Daylight)
COC(=O)/C=C/c1ccc(cc1)Cl
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID58219
ChemSpider ID4473725
ChEMBL ID 2285934
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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 Time2 days, 12:34:56 (hh:mm:ss)

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