3-(Chloromethyl)pyridine | C6H7ClN | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)T01F
FormulaC6H7ClN
IUPAC InChI Key
VCBLPVHKOXQAAW-ZCFIWIBFSA-N
IUPAC InChI
InChI=1S/C6H7ClN/c7-4-6-2-1-3-8-5-6/h1-3,5-6H,4H2/t6-/m1/s1
IUPAC Name
Common Name3-(Chloromethyl)pyridine
Canonical SMILES (Daylight)
ClC[C@H]1C=CC=[N]=C1
Number of atoms15
Net Charge1
Forcefieldmultiple
Molecule ID101554
ChemSpider ID17337
ChEMBL ID 3303788
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time19:41:01 (hh:mm:ss)

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