4-(1H-imidazol-1-ylmethyl)benzonitrile | C11H10N3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MW4C
FormulaC11H10N3
IUPAC InChI Key
BXRFAPFNUUDPTF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H10N3/c12-7-10-1-3-11(4-2-10)8-14-6-5-13-9-14/h1-5,9H,6,8H2
IUPAC Name
Common Name4-(1H-imidazol-1-ylmethyl)benzonitrile
Canonical SMILES (Daylight)
N#Cc1ccc(cc1)CN1CC=[N]=C1
Number of atoms24
Net Charge1
Forcefieldmultiple
Molecule ID80204
ChemSpider ID1039031
ChEMBL ID 349822
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time1:41:19 (hh:mm:ss)

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