3-(1-Nitrosopyrrolidin-2-yl)pyridine
PubChem CID: 27919
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| Compound Synonyms | 3-(1-nitrosopyrrolidin-2-yl)pyridine, 80508-23-2, N'-Nitrosonornicotine, rac N'-Nitrosonornicotine, rac-N'-Nitroso Nornicotine, 3-(1-Nitroso-2-pyrrolidinyl)pyridine, 84237-38-7, CHEBI:80502, Pyridine, 3-(1-nitroso-2-pyrrolidinyl)-, DTXSID60860182, 53759-22-1, NNN, rac-N'-Nitroso Nornicotine (1.0 mg/mL in Acetonitrile), N-Nitrosonornicotine, rac-N'-Nitroso Nornicotine, rac-N'-Nitroso Nornicotine (1.0 mg/mL in Methanol), Nitrosonornikotin, Nornicotine, N-nitroso, N inverted exclamation marka-Nitrosonornicotine, CHEMBL434108, SCHEMBL12894032, DTXCID60209118, XKABJYQDMJTNGQ-UHFFFAOYSA-N, AKOS006282074, NCGC00163363-01, N'-Nitrosonornicotine, analytical standard, NS00115920, G78178, EN300-5190682, N-Nitrosonornicotine 100 microg/mL in Acetonitrile, 635-203-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 45.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC2)CC1 |
| Np Classifier Class | Pyridine alkaloids, Pyrrolidine alkaloids |
| Deep Smiles | O=NNCCCC5ccccnc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CNCC(C2CCCN2)C1 |
| Classyfire Subclass | Pyrrolidinylpyridines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 186.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1-nitrosopyrrolidin-2-yl)pyridine |
| Class | Pyridines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyrrolidinylpyridines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H11N3O |
| Scaffold Graph Node Bond Level | c1cncc(C2CCCN2)c1 |
| Inchi Key | XKABJYQDMJTNGQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | NNN, N-Nitrosonornicotine, Nitrosonornicotine, N-Nitrosonor-nicotine, N'-nitrosonornicotine, (+-)-isomer, N'-nitrosonornicotine, (S)-isomer, n'-nitrosonornicotine |
| Esol Class | Very soluble |
| Functional Groups | CN(C)N=O, cnc |
| Compound Name | 3-(1-Nitrosopyrrolidin-2-yl)pyridine |
| Kingdom | Organic compounds |
| Exact Mass | 177.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 177.09 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 177.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2 |
| Smiles | C1CC(N(C1)N=O)C2=CN=CC=C2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyrrolidinylpyridines |
| Np Classifier Superclass | Nicotinic acid alkaloids, Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9770972795006