4-{[(2-Amino-3,4-dioxo-1-cyclobuten-1-yl)amino]methylbenzonitrile | C12H9N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TSVG
FormulaC12H9N3O2
IUPAC InChI Key
DZHHASHJOIBYJZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H9N3O2/c13-5-7-1-3-8(4-2-7)6-15-10-9(14)11(16)12(10)17/h1-4,15H,6,14H2
IUPAC Name
4-[[(2-amino-3,4-dioxo-1-cyclobutenyl)amino]methyl]benzonitrile
Common Name4-{[(2-Amino-3,4-dioxo-1-cyclobuten-1-yl)amino]methylbenzonitrile
Canonical SMILES (Daylight)
N#Cc1ccc(cc1)CNC1=C(N)C(=O)C1=O
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID100202
ChemSpider ID8950980
ChEMBL ID 21080
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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Data

Current Processing StateCompleted
Total Processing Time15:02:10 (hh:mm:ss)

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