5-Chloro-N-cyclopropyl-2-nitrobenzamide | C10H9ClN2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K05O
FormulaC10H9ClN2O3
IUPAC InChI Key
KTIKUVKUIPKCSR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H9ClN2O3/c11-6-1-4-9(13(15)16)8(5-6)10(14)12-7-2-3-7/h1,4-5,7H,2-3H2,(H,12,14)
IUPAC Name
5-chloro-N-cyclopropyl-2-nitrobenzamide
Common Name5-Chloro-N-cyclopropyl-2-nitrobenzamide
Canonical SMILES (Daylight)
O=C(c1cc(Cl)ccc1[N+](=O)[O-])NC1CC1
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID92011
ChemSpider ID790132
ChEMBL ID 1556222
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time8:14:22 (hh:mm:ss)

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