N-(4-Nitrophenyl)formamide | C7H6N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LW0A
FormulaC7H6N2O3
IUPAC InChI Key
ZTCQFVRINYOPOH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H6N2O3/c10-5-8-6-1-3-7(4-2-6)9(11)12/h1-5H,(H,8,10)
IUPAC Name
N-(4-nitrophenyl)formamide
Common NameN-(4-Nitrophenyl)formamide
Canonical SMILES (Daylight)
O=CNc1ccc(cc1)[N+](=O)[O-]
Number of atoms18
Net Charge0
Forcefieldmultiple
Molecule ID45940
ChemSpider ID76930
ChEMBL ID 3252140
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time15 days, 22:25:24 (hh:mm:ss)

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