1-Pyrroline
PubChem CID: 79803
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| Compound Synonyms | 1-Pyrroline, 3,4-Dihydro-2H-pyrrole, 5724-81-2, delta(1)-Pyrroline, 2H-Pyrrole, 3,4-dihydro-, EINECS 227-230-6, UNII-2SK2I7766O, ISOPYRROLINE, CHEBI:19092, .DELTA.1-PYRROLINE, 1-PYRROLINE [FHFI], FEMA NO. 3898, DTXSID10863608, 2SK2I7766O, 2H-PYRROLENINE, 3,4-DIHYDRO-, delta-pyrrolinium, DELTA1-PYRROLINE, 3,4-Dihydro-(2H)-pyrroline, DTXCID30219007, NS00047335, Q161680 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | CCCC=N5 |
| Heavy Atom Count | 5.0 |
| Classyfire Class | Pyrrolines |
| Description | Present in clam and squid. Flavouring agent for fish products and other foods. 3,4-Dihydro-2H-pyrrole is found in many foods, some of which are garden onion (variety), breadnut tree seed, chinese bayberry, and kiwi. |
| Scaffold Graph Node Level | C1CCNC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 47.6 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dihydro-2H-pyrrole |
| Class | Pyrrolines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.3 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H7N |
| Scaffold Graph Node Bond Level | C1=NCCC1 |
| Inchi Key | ZVJHJDDKYZXRJI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 1-Pyrroline, 2H-Pyrrole, 3,4-dihydro-, Delta(1)-pyrroline, FEMA 3898, 3,4-Dihydro-2H-pyrrole, Delta(1)-Pyrroline, Δ(1)-pyrroline, Pyr1, delta-Pyrrolinium, 1-pyrroline |
| Substituent Name | Pyrroline, Azacycle, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Hydrocarbon derivative, Organonitrogen compound, Imine, Aliphatic heteromonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC=NC |
| Compound Name | 1-Pyrroline |
| Kingdom | Organic compounds |
| Exact Mass | 69.0578 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 69.0578 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 69.11 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2 |
| Smiles | C1CC=NC1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyrrolines |
- 1. Outgoing r'ship
FOUND_INto/from Colocasia Esculenta (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700849