1-Butylpyrrole
PubChem CID: 68529
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| Compound Synonyms | 1-Butylpyrrole, N-Butylpyrrole, 1-Butyl-1H-pyrrole, 589-33-3, 1H-Pyrrole, 1-butyl-, Pyrrole, 1-butyl-, 1-n-Butylpyrrole, UNII-G396OC7TFD, G396OC7TFD, Pyrrole, 1-n-butyl-, NSC-8456, EINECS 209-642-8, DTXSID00207633, NSC 8456, NSC8456, 1-Butyl-1H-pyrrole #, SCHEMBL562486, DTXCID50130124, AKOS008965177, NS00034043, Q27278687, 209-642-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 4.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | CCCCncccc5 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Pyrroles |
| Scaffold Graph Node Level | C1CCNC1 |
| Classyfire Subclass | Substituted pyrroles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 65.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-butylpyrrole |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H13N |
| Scaffold Graph Node Bond Level | c1cc[nH]c1 |
| Inchi Key | IIYSNNBEZBAQCQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-butyl-pyrrole |
| Esol Class | Highly soluble |
| Functional Groups | cn(c)C |
| Compound Name | 1-Butylpyrrole |
| Exact Mass | 123.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 123.105 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 123.2 |
| 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/C8H13N/c1-2-3-6-9-7-4-5-8-9/h4-5,7-8H,2-3,6H2,1H3 |
| Smiles | CCCCN1C=CC=C1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965