1-(4-Bromobutyl)-2-piperidinone
PubChem CID: 536377
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| Compound Synonyms | 1-(4-Bromobutyl)-2-piperidinone, 1-(4-bromobutyl)piperidin-2-one, CHEBI:88062, 2-Piperidinone, N-[4-bromo-n-butyl]-, 195194-80-0, SCHEMBL7625589, 1-(4-bromobutyl)-2-piperidone, 1-(4-Bromobutyl)-2-piperidinone #, N-[4-bromo-n-butyl]-2-piperidinone, Q27160031 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Pyrrolidine alkaloids |
| Deep Smiles | BrCCCCNCCCCC6=O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Piperidines |
| Scaffold Graph Node Level | OC1CCCCN1 |
| Classyfire Subclass | Piperidinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 149.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-bromobutyl)piperidin-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H16BrNO |
| Scaffold Graph Node Bond Level | O=C1CCCCN1 |
| Inchi Key | OBYSASJZICHTJD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | n-[4-bromo-n-butyl]-2-piperidinone |
| Esol Class | Soluble |
| Functional Groups | CBr, CC(=O)N(C)C |
| Compound Name | 1-(4-Bromobutyl)-2-piperidinone |
| Exact Mass | 233.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 233.042 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 234.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H16BrNO/c10-6-2-4-8-11-7-3-1-5-9(11)12/h1-8H2 |
| Smiles | C1CCN(C(=O)C1)CCCCBr |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965 - 2. Outgoing r'ship
FOUND_INto/from Rhizophora Apiculata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748 - 3. Outgoing r'ship
FOUND_INto/from Rhizophora Mucronata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748