3-Aminobenzonitrile | C7H6N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F389
FormulaC7H6N2
IUPAC InChI Key
NJXPYZHXZZCTNI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2
IUPAC Name
3-Aminobenzonitrile
Common Name3-Aminobenzonitrile
Canonical SMILES (Daylight)
N#Cc1cccc(c1)N
Number of atoms15
Net Charge0
Forcefieldmultiple
Molecule ID235
ChemSpider ID21111842
ChEMBL ID 326475
Visibility Public
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Format

Molecular Dynamics (MD) Files

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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
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:24:01 (hh:mm:ss)

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