2-cyclooctyl-2,5-dihydropyridine

C13H21N — CID 54424070

IUPAC2-cyclooctyl-2,5-dihydropyridine
SMILESC1=CC(C2CCCCCCC2)N=CC1
InChIInChI=1S/C13H21N/c1-2-4-8-12(9-5-3-1)13-10-6-7-11-14-13/h6,10-13H,1-5,7-9H2
InChIKeyWHAIOFXHVXJZPC-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.75
Rot. Bonds1

About 2-cyclooctyl-2,5-dihydropyridine

2-cyclooctyl-2,5-dihydropyridine (PubChem CID 54424070) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 2-cyclooctyl-2,5-dihydropyridine.

Molecular Properties

Compound Name2-cyclooctyl-2,5-dihydropyridine
PubChem CID54424070
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name2-cyclooctyl-2,5-dihydropyridine
SMILESC1=CC(C2CCCCCCC2)N=CC1
InChIInChI=1S/C13H21N/c1-2-4-8-12(9-5-3-1)13-10-6-7-11-14-13/h6,10-13H,1-5,7-9H2
InChIKeyWHAIOFXHVXJZPC-UHFFFAOYSA-N
XLogP3.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 85526511
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CID 23391679
6-Cyclohept-4-en-1-yl-2,3,4,5-tetrahydropyridine
CID 53724743
2-Cyclopentyl-2,5-dihydropyridine
CID 53805936
2-Cycloheptyl-2,5-dihydropyridine
CID 54266406
2-Cyclohexyl-2,5-dihydropyridine
CID 54370120
4,5,5a,9a-tetrahydro-3H-1-benzazepine
CID 54378898
2,6-Di(cyclooctyl)-2,5-dihydropyridine
CID 54541113
2-Cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene
CID 56991544
4-Cyclooctyl-2,5-dihydropyridine
CID 57059572
3-Cycloheptyl-2,5-dihydropyridine
CID 57165234
8,15-Diazatetracyclo[8.5.1.03,14.04,11]hexadeca-4(11),5,8,14-tetraene
CID 57273726

Frequently Asked Questions

What is the IUPAC name of 2-cyclooctyl-2,5-dihydropyridine?
The IUPAC name of 2-cyclooctyl-2,5-dihydropyridine (CID 54424070) is 2-cyclooctyl-2,5-dihydropyridine.
What is the SMILES notation for 2-cyclooctyl-2,5-dihydropyridine?
The canonical SMILES for 2-cyclooctyl-2,5-dihydropyridine is C1=CC(C2CCCCCCC2)N=CC1.
What is the InChIKey of 2-cyclooctyl-2,5-dihydropyridine?
The InChIKey is WHAIOFXHVXJZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-2-4-8-12(9-5-3-1)13-10-6-7-11-14-13/h6,10-13H,1-5,7-9H2.
What are the key properties of 2-cyclooctyl-2,5-dihydropyridine?
2-cyclooctyl-2,5-dihydropyridine has a molecular weight of 191.32 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooctyl-2,5-dihydropyridine is sourced from PubChem (CID 54424070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).