2-Pyrrolidinone
PubChem CID: 12025
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| Compound Synonyms | pyrrolidin-2-one, 2-Pyrrolidinone, 616-45-5, 2-PYRROLIDONE, Pyrrolidone, Butyrolactam, 2-Oxopyrrolidine, Pyrrolidon, PYRROLIDINONE, 2-Ketopyrrolidine, 2-Pyrol, gamma-Butyrolactam, alpha-Pyrrolidinone, 4-Aminobutyric acid lactam, gamma-Aminobutyric lactam, gamma-Aminobutyrolactam, .alpha.-Pyrrolidone, 2-Tetrahydropyrrolone, gamma-Aminobutyric acid lactam, .gamma.-Aminobutyrolactam, Butanoic acid, 4-amino-, lactam, Pyrrolidone-2, alpha-Pyrrolidone, pyrrolid-2-one, NSC 4593, NSC 8413, pyrrolidine-2-one, MFCD00005270, azacyclopentan-2-one, .gamma.-Butyrolactam, .alpha.-Pyrrolidinone, KKL5D39EOL, .gamma.-Aminobutyric lactam, DTXSID8027246, CHEBI:36592, NSC-4593, NSC-8413, Butanoic acid, lactam, 2-Pyrrolidinone, 99%, WLN: T5MVTJ, DTXCID707246, Pyrrolidon [German], CAS-616-45-5, HSDB 2652, EINECS 210-483-1, UNII-KKL5D39EOL, butyrolactim, pyrollidone, 2pyrrolidinone, a-pyrrolidone, 2-pyrollidinone, 2-pyrolidinone, 2-pyrrolidinon, Aminobutyrolactam, Soluphor P, pyrrolidin-2-on, 2-pyrrolidin-one, pyrolidine-2-one, pyrollidin-2-one, Tetrahydropyrrolone, 2-oxo-pyrrolidine, Aminobutyric lactam, 2-Azacyclopentanone, 2-Oxo-4-butyrolactam, Aminobutyric acid lactam, 1-azacyclopentan-2-one, 2-Pyrrolidone-Butyrolactam, EC 210-483-1, 2-pyrrolidone for synthesis, 2-Pyrrolidinone, >=99%, NCIOpen2_000687, PYRROLIDONE [MART.], 2-PYRROLIDONE [MI], 2-PYRROLIDONE [HSDB], CHEMBL276849, FEMA NO. 4829, .gamma.-Aminobutyric acid lactam, NSC4593, NSC8413, 2-Pyrol4-aminobutyric acid lactam, PYRROLIDONE [EP MONOGRAPH], Pyrrolidin-2-one (2-Pyrrolidone), BCP26683, HY-Y1831, EINECS 245-100-7, Tox21_201630, Tox21_303259, STL197473, AKOS000119138, FG-0424, FP15418, 2-PYRROLIDONE MFC4 H7 N1 O1, NCGC00249089-01, NCGC00257072-01, NCGC00259179-01, PD078398, POVIDONE IMPURITY B [EP IMPURITY], 2-Pyrrolidinone, purum, >=98.0% (GC), COPOVIDONE IMPURITY A [EP IMPURITY], Pyrrolidin-2-one (1-aza-2-cyclopentanone), CS-0019427, NS00007032, P0575, EN300-19119, A15700, D96808, Q285640, 2-Azacyclopentanone, 2-Ketopyrrolidine, gamma-Butyrolactam, F0001-1634, Z104472846, Hydrogen tribromide, compound with pyrrolidin-2-one (1:3), Pyrrolidone, European Pharmacopoeia (EP) Reference Standard, InChI=1/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | Pyrrolidine alkaloids |
| Deep Smiles | O=CCCCN5 |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Pyrrolidines |
| Scaffold Graph Node Level | OC1CCCN1 |
| Classyfire Subclass | Pyrrolidones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 69.9 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9ES14, Q9H255 |
| Iupac Name | pyrrolidin-2-one |
| Prediction Hob | 1.0 |
| Class | Pyrrolidines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyrrolidones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H7NO |
| Scaffold Graph Node Bond Level | O=C1CCCN1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNJBEVLQSNELDL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | 0.729 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | -0.554 |
| Synonyms | 1-Azacyclopentan-2-one, 2-Ketopyrrolidine, 2-Oxopyrrolidine, 2-Pyrrolidone, 4-Aminobutyric acid lactam, alpha-Pyrrolidinone, alpha-Pyrrolidone, Butyrolactam, gamma-Aminobutyric acid lactam, gamma-Aminobutyric lactam, gamma-Butyrolactam, Pyrrolidinone, Pyrrolidone, 4-Aminobutyrate lactam, a-Pyrrolidinone, Α-pyrrolidinone, a-Pyrrolidone, Α-pyrrolidone, g-Aminobutyrate lactam, g-Aminobutyric acid lactam, gamma-Aminobutyrate lactam, Γ-aminobutyrate lactam, Γ-aminobutyric acid lactam, g-Aminobutyric lactam, Γ-aminobutyric lactam, g-Butyrolactam, Γ-butyrolactam, 2-Pyrrolidone, hydrotribromide, 2-Pyrrolidone, rubidium salt, 2-Pyrrolidone, (18)O-labeled, 2-Pyrrolidone, 5-(14)C-labeled, 2-Pyrrolidone, potassium salt, 2-Pyrrolidone, sodium salt, 2-Pyrrolidone, aluminum salt, 2-Pyrrolidone, cerium salt, 2-Pyrrolidone, hydrobromide, 2-Pyrrolidone, hydrochloride, 2-Pyrrolidone, lithium salt, 1-Methyl-2-pyrrolidinone, 2-Pyrol4-aminobutyric acid lactam, 2-Pyrrolidone for synthesis, 2-Pyrrolidone-butyrolactam, Aminobutyric acid lactam, Aminobutyric lactam, Aminobutyrolactam, N-Methyl-2-pyrrolidinone, Pyrrolidin-2-one, Pyrrolidon, Pyrrolidone-2, Tetrahydropyrrolone, 2-Pyrrolidinone, 2-pyrrolidinone, 2-pyrrolidinone*, pyrrolidone |
| Esol Class | Highly soluble |
| Functional Groups | CNC(C)=O |
| Compound Name | 2-Pyrrolidinone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 85.0528 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 85.0528 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 85.1 |
| 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 |
| Esol | -0.2164571999999999 |
| Inchi | InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) |
| Smiles | C1CC(=O)NC1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyrrolidine-2-ones |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701140 - 2. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Gossypium Herbaceum (Plant) Rel Props:Reference:ISBN:9788172360481 - 4. Outgoing r'ship
FOUND_INto/from Marsilea Quadrifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all