Pyrrolizidine
PubChem CID: 12558
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| Compound Synonyms | PYRROLIZIDINE, 643-20-9, Hexahydropyrrolizine, Hexahydro-1H-pyrrolizine, 1H-Pyrrolizine, hexahydro-, hexahydro-pyrrolizine, 1-Azabicyclo(3.3.0)octane, 2,3,5,6,7,8-hexahydro-1H-pyrrolizine, 1-Azabicyclo[3.3.0]octane, UNII-U81KWZ2JKN, U81KWZ2JKN, HSDB 4300, NSC 90874, NSC-90874, PYRROLIZIDINE [HSDB], CHEBI:64950, DTXSID00214524, MFCD22200264, NSC-145060, 1HPyrrolizine, hexahydro, Hexahydro-1H-pyrrolizine #, 1Azabicyclo(3.3.0)octane, SCHEMBL35282, DTXCID30137015, 1H-Pyrrolizine, hexahydro-(8CI), NSC90874, 1H-Pyrrolizine, hexahydro-(8CI)(9CI), 1,2,3,4,5,6,7,8-octahydro-pyrrolizine, NS00035667, Q1078442, 613-574-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 3.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Quinolizidine alkaloids |
| Deep Smiles | CCNCC5)CCC5 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Pyrrolizidines |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 80.4 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,5,6,7,8-hexahydro-1H-pyrrolizine |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H13N |
| Scaffold Graph Node Bond Level | C1CC2CCCN2C1 |
| Inchi Key | ADRDEXBBJTUCND-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | pyrrolizidine |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C |
| Compound Name | Pyrrolizidine |
| Exact Mass | 111.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 111.105 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 111.18 |
| Gi Absorption | False |
| 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/C7H13N/c1-3-7-4-2-6-8(7)5-1/h7H,1-6H2 |
| Smiles | C1CC2CCCN2C1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
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FOUND_INto/from Emilia Sonchifolia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17345415 - 5. Outgoing r'ship
FOUND_INto/from Pteridium Aquilinum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/3952097