2,5-Dihydro-1-methylpyrrole
PubChem CID: 136355
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| Compound Synonyms | 554-15-4, 2,5-Dihydro-1-methylpyrrole, 1-methyl-2,5-dihydropyrrole, 2,5-DIHYDRO-1-METHYL-1H-PYRROLE, 1-methyl-2,5-dihydro-1h-pyrrole, 1H-Pyrrole, 2,5-dihydro-1-methyl-, UNII-40B34093RP, MFCD16038583, 40B34093RP, N-METHYLPYRROLINE [MI], DTXSID10203949, n-methylpyrroline, 1H-Pyrrole,2,5-dihydro-1-methyl-, 3-Pyrroline, 1-methyl-, DTXCID90126440, AHVYPIQETPWLSZ-UHFFFAOYSA-N, AKOS030227960, SY059319, CS-0058296, A10777, EN300-2009005, Q27258320 |
|---|---|
| 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 | C1CCCC1 |
| Deep Smiles | CNCC=CC5 |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Pyrrolines |
| Scaffold Graph Node Level | C1CCNC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 58.3 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-2,5-dihydropyrrole |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H9N |
| Scaffold Graph Node Bond Level | C1=CCNC1 |
| Inchi Key | AHVYPIQETPWLSZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | n-methyl pyrroline, n-methylpyrroline |
| Esol Class | Very soluble |
| Functional Groups | CC=CC, CN(C)C |
| Compound Name | 2,5-Dihydro-1-methylpyrrole |
| Exact Mass | 83.0735 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 83.0735 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 83.13 |
| 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/C5H9N/c1-6-4-2-3-5-6/h2-3H,4-5H2,1H3 |
| Smiles | CN1CC=CC1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788172361150