Nicotyrine
PubChem CID: 10249
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| Compound Synonyms | Nicotyrine, 487-19-4, beta-Nicotyrine, B-NICOTYRINE, 3-(1-Methyl-1H-pyrrol-2-yl)pyridine, 3-(1-Methylpyrrol-2-yl)pyridine, 3,2'-Nicotyrine, 3-(1-Methyl-2-pyrrolyl)pyridine, 1-Methyl-2-(3-pyridyl)pyrrole, Pyridine, 3-(1-methyl-1H-pyrrol-2-yl)-, .beta.-Nicotyrine, NSC 127943, ss-Nicotyrine, XN4R1LH79Y, NSC 407276, NSC-127943, NSC-407276, CHEBI:7564, PYRIDINE, 3-(1-METHYL-2-PYRROLYL)-, NSC407276, Pyridine, 3-(1-methylpyrrol-2-yl)-, (3-(1-methyl-1h-pyrrol-2-yl)pyridine, , A-Nicotyrine, 3-(1-Methyl-1H-pyrrol-2-yl)pyridine (beta-Nicotyrine), NICOTINE IMPURITY B (EP IMPURITY), NICOTINE IMPURITY B [EP IMPURITY], NICOTINE RESINATE IMPURITY B (EP IMPURITY), NICOTINE RESINATE IMPURITY B [EP IMPURITY], UNII-XN4R1LH79Y, Nycotrine, NICOTINE DITARTRATE DIHYDRATE IMPURITY B (EP IMPURITY), NICOTINE DITARTRATE DIHYDRATE IMPURITY B [EP IMPURITY], -Nicotyrine, beta -Nicotyrine, MFCD00468104, SCHEMBL2996756, CHEMBL1522291, DTXSID3075048, 1-methyl-2-(3-pyridyl) pyrrole, 1-Methyl-4-(3-pyridinyl)pyrrole, BDBM109750, GLXC-02876, NSC127943, US8609708, 19 ?-Nicotyrine, US8609708, 19 beta-Nicotyrine, AKOS006280935, 3-(1-methyl-1H-pyrrol-2-yl)-pyridine, NCGC00163362-01, 3-(1-methyl-1H-pyrrole-2-yl)-pyridine, FN138662, TS-08096, NS00031819, EN300-309080, F78093, Q1987338, Z1198153878, 207-651-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC2)CC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | Cncccc5ccccnc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CNCC(C2CCCN2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 147.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1-methylpyrrol-2-yl)pyridine |
| Class | Pyridines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10N2 |
| Scaffold Graph Node Bond Level | c1cncc(-c2ccc[nH]2)c1 |
| Inchi Key | RYFOJXFXERAMLS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | beta-Nicotyrine, b-Nicotyrine, Β-nicotyrine, 2-(1-Methyl-2-pyrryl)pyridine, alpha-Nicotyrine, nicotyrine |
| Esol Class | Soluble |
| Functional Groups | cn(c)C, cnc |
| Compound Name | Nicotyrine |
| Kingdom | Organic compounds |
| Exact Mass | 158.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 158.084 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 158.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3 |
| Smiles | CN1C=CC=C1C2=CN=CC=C2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyridines and derivatives |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172361150