Nornicotine, N-formyl
PubChem CID: 528369
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| Compound Synonyms | 3000-81-5, Nornicotine, N-formyl, 2-(pyridin-3-yl)pyrrolidine-1-carbaldehyde, N-Formylnornicotine, 2-pyridin-3-ylpyrrolidine-1-carbaldehyde, (S)-2-(Pyridin-3-yl)pyrrolidine-1-carbaldehyde, 38840-03-8, DTXSID30336006, GQLSEYOOXBRDFZ-UHFFFAOYSA-N, AKOS014324174, SB47750, SB54315, CS-0250220, NS00040773, EN300-5014273 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 33.2 |
| 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=CNCCCC5ccccnc6 |
| 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 | 184.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-pyridin-3-ylpyrrolidine-1-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12N2O |
| Scaffold Graph Node Bond Level | c1cncc(C2CCCN2)c1 |
| Inchi Key | GQLSEYOOXBRDFZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | nornicotine, n-formyl |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C=O, cnc |
| Compound Name | Nornicotine, N-formyl |
| Exact Mass | 176.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.095 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 176.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H12N2O/c13-8-12-6-2-4-10(12)9-3-1-5-11-7-9/h1,3,5,7-8,10H,2,4,6H2 |
| Smiles | C1CC(N(C1)C=O)C2=CN=CC=C2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Nicotinic acid alkaloids, Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788185042084