| Molecule Type | heteromolecule |
| Residue Name (RNME) | OA65 |
| Formula | C9H10BrNO2 |
| IUPAC InChI Key | KPQBZJCFTJHRJU-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C9H10BrNO2/c1-5-4-8(11(12)13)7(3)9(10)6(5)2/h4H,1-3H3 |
| IUPAC Name | N-(3-bromo-2,4,5-trimethylphenyl)-N-oxidohydroxylamine 3-bromo-1,2,4-trimethyl-5-nitrobenzene 3-bromo-N-hydroxy-2,4,5-trimethylbenzeneamine oxide |
| Common Name | 3-Bromo-1,2,4-trimethyl-5-nitrobenzene |
| Canonical SMILES (Daylight) | Cc1cc([N+](=O)[O-])c(c(c1C)Br)C |
| Number of atoms | 23 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 62650 |
| ChemSpider ID | 284513 |
| ChEMBL ID | 1742245 |
| Visibility | Public |
| Molecule Tags |
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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: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
| Angles | |||||
| Dihedrals | |||||
| Current Processing State | Completed |
| Total Processing Time | 6 days, 15:00:28 (hh:mm:ss) |
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