2,4-Dinitro-N-propylaniline | C9H11N3O4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WBDL
FormulaC9H11N3O4
IUPAC InChI Key
VTYSAZUSTIWCND-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H11N3O4/c1-2-5-10-8-4-3-7(11(13)14)6-9(8)12(15)16/h3-4,6,10H,2,5H2,1H3
IUPAC Name
2,4-dinitro-N-propylaniline
Common Name2,4-Dinitro-N-propylaniline
Canonical SMILES (Daylight)
CCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID115849
ChemSpider ID527947
ChEMBL ID 218588
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time4:58:59 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use