2-(2-Chloro-phenyl)-5-methyl-benzooxazole | C14H10ClNO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QNRY
FormulaC14H10ClNO
IUPAC InChI Key
OPUDRVXNIRBRQS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H11ClNO/c1-9-6-7-13-12(8-9)16-14(17-13)10-4-2-3-5-11(10)15/h2-7H,8H2,1H3
IUPAC Name
2-(2-chlorophenyl)-5-methyl-1,3-benzoxazole
Common Name2-(2-Chloro-phenyl)-5-methyl-benzooxazole
Canonical SMILES (Daylight)
CC1=CC=C2[C](=C1)=[N]=C(O2)c1ccccc1Cl
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID116540
ChemSpider ID423070
ChEMBL ID 491721
Visibility Public
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1H NMR Spectrum

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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 Time5:24:20 (hh:mm:ss)

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