Pyrrolidine-1-carbonitrile
PubChem CID: 73737
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| Compound Synonyms | Pyrrolidine-1-carbonitrile, 1530-88-7, 1-Cyanopyrrolidine, 1-Pyrrolidinecarbonitrile, N-Cyanopyrrolidine, Cyano-Pyrrolidine, EINECS 216-234-3, MFCD00003165, CHEMBL262697, DTXSID90165192, NSC 44225, NSC-44225, cyanopyrrolidine, NSC44225, Tetramethylenecyanamide, DVF8MV7L37, DTXCID7087683, CHEBI:195083, BDBM50095495, AKOS006227753, FC67509, PS-9344, SY050800, CS-0155293, NS00048899, P2337, EN300-251955, T71834, BRD-K90042229-001-01-1, 216-234-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 27.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | N#CNCCCC5 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Pyrrolidines |
| Scaffold Graph Node Level | C1CCNC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 93.9 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pyrrolidine-1-carbonitrile |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8N2 |
| Scaffold Graph Node Bond Level | C1CCNC1 |
| Inchi Key | QJRYYOWARFCJQZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1-pyrrolidine carbonitrile |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C#N |
| Compound Name | Pyrrolidine-1-carbonitrile |
| Exact Mass | 96.0687 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 96.0687 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 96.13 |
| 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/C5H8N2/c6-5-7-3-1-2-4-7/h1-4H2 |
| Smiles | C1CCN(C1)C#N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Allium Wallichii (Plant) Rel Props:Reference:https://doi.org/10.1016/s0167-4501(06)80207-4