2-Butylpyridine
PubChem CID: 78750
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| Compound Synonyms | 2-Butylpyridine, 5058-19-5, 2-Butyl-pyridine, Pyridine, 2-butyl-, UNII-54XCM5F4F7, 54XCM5F4F7, NSC-969, EINECS 225-758-1, DTXSID00198597, NSC 969, butylpyridine, NSC969, SCHEMBL64052, DTXCID60121088, AKOS006272770, AC-7561, SB54898, DB-020753, NS00022254, Q21546972, 225-758-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | CCCCcccccn6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CCNCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 80.8 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-butylpyridine |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H13N |
| Scaffold Graph Node Bond Level | c1ccncc1 |
| Inchi Key | ADSOSINJPNKUJK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-butylpyridine |
| Esol Class | Soluble |
| Functional Groups | cnc |
| Compound Name | 2-Butylpyridine |
| Exact Mass | 135.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 135.105 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 135.21 |
| 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/C9H13N/c1-2-3-6-9-7-4-5-8-10-9/h4-5,7-8H,2-3,6H2,1H3 |
| Smiles | CCCCC1=CC=CC=N1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699005 - 2. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699369