5-Chloro-N-hydroxy-N-[(1R,2R)-2-methoxy-3-cyclopenten-1-yl]-2-pyridinamine | C11H13ClN2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TNRY
FormulaC11H13ClN2O2
IUPAC InChI Key
NOJBVFJMGFHVFO-VXRWAFEHSA-N
IUPAC InChI
InChI=1S/C11H14ClN2O2/c1-16-10-4-2-3-9(10)14(15)11-6-5-8(12)7-13-11/h2,4-10,15H,3H2,1H3/t8?,9-,10-/m1/s1
IUPAC Name
Common Name5-Chloro-N-hydroxy-N-[(1R,2R)-2-methoxy-3-cyclopenten-1-yl]-2-pyridinamine
Canonical SMILES (Daylight)
CO[C@@H]1C=CC[C@H]1N([C]1=CC=C(C=[N]=1)Cl)O
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID151312
ChemSpider ID28481057
ChEMBL ID 1916820
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time17:48:15 (hh:mm:ss)

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