3,4-Dihydroxy-5-nitrobenzaldehyde | C7H5NO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P6QS
FormulaC7H5NO5
IUPAC InChI Key
BBFJODMCHICIAA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H
IUPAC Name
3,4-Dihydroxy-5-nitrobenzaldehyde
Common Name3,4-Dihydroxy-5-nitrobenzaldehyde
Canonical SMILES (Daylight)
O=Cc1cc(O)c(c(c1)[N+](=O)[O-])O
Number of atoms18
Net Charge0
Forcefieldmultiple
Molecule ID44675
ChemSpider ID4678220
ChEMBL ID 1244
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 Time17 days, 2:49:32 (hh:mm:ss)

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