Butyl nicotinate
PubChem CID: 81353
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| Compound Synonyms | Butyl nicotinate, 6938-06-3, n-Butyl nicotinate, Butyl 3-pyridinecarboxylate, 3-Pyridinecarboxylic acid, butyl ester, butyl pyridine-3-carboxylate, Nicotinic acid butyl ester, Butylnicotinate, Nicotinic acid, butyl ester, N-Butyl-nicotinate, Ba 2674, LD3V8A23CV, EINECS 230-064-7, NSC 27863, NSC 53506, NSC-27863, NSC-53506, BRN 0132654, AI3-15771, MLS000737289, DTXSID4064509, BA-2674, WLN: T6NJ CVO4, 5-22-02-00060 (Beilstein Handbook Reference), MFCD00006390, 3-carbobutoxypyridine, UNII-LD3V8A23CV, Nicotinic acid n-butyl ester, SCHEMBL551716, CHEMBL1490443, DTXCID9046493, HMS2270P03, NSC27863, NSC53506, AKOS015891718, pyridine-3-carboxylic acid butyl ester, DS-3857, NCGC00246830-01, SMR000528250, DB-022992, CS-0152098, N0084, NS00044318, A23902, D91638, Q27282922, 230-064-7, InChI=1/C10H13NO2/c1-2-3-7-13-10(12)9-5-4-6-11-8-9/h4-6,8H,2-3,7H2,1H |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | CCCCOC=O)ccccnc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CCNCC1 |
| Classyfire Subclass | Pyridinecarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 159.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | butyl pyridine-3-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H13NO2 |
| Scaffold Graph Node Bond Level | c1ccncc1 |
| Inchi Key | DQULIMIQTCDUAN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | butyl nicotinate |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cnc |
| Compound Name | Butyl nicotinate |
| Exact Mass | 179.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 179.095 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 179.22 |
| Gi Absorption | True |
| 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/C10H13NO2/c1-2-3-7-13-10(12)9-5-4-6-11-8-9/h4-6,8H,2-3,7H2,1H3 |
| Smiles | CCCCOC(=O)C1=CN=CC=C1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Averrhoa Bilimbi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9700533