3'-Nitro-4-biphenylamine | C12H10N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZLUL
FormulaC12H10N2O2
IUPAC InChI Key
UIPWYSFUWRTDOG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H10N2O2/c13-11-6-4-9(5-7-11)10-2-1-3-12(8-10)14(15)16/h1-8H,13H2
IUPAC Name
4-(3-nitrophenyl)aniline
Common Name3'-Nitro-4-biphenylamine
Canonical SMILES (Daylight)
Nc1ccc(cc1)c1cccc(c1)[N+](=O)[O-]
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID104288
ChemSpider ID13715
ChEMBL ID 163846
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time8:44:15 (hh:mm:ss)

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