2-ethynyl-2-pyridin-3-yloctanenitrile

C15H18N2 — CID 141123044

IUPAC2-ethynyl-2-pyridin-3-yloctanenitrile
SMILESC#CC(C#N)(CCCCCC)c1cccnc1
InChIInChI=1S/C15H18N2/c1-3-5-6-7-10-15(4-2,13-16)14-9-8-11-17-12-14/h2,8-9,11-12H,3,5-7,10H2,1H3
InChIKeyJJZJEAMPSZVREC-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.45
Rot. Bonds6

About 2-ethynyl-2-pyridin-3-yloctanenitrile

2-ethynyl-2-pyridin-3-yloctanenitrile (PubChem CID 141123044) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-ethynyl-2-pyridin-3-yloctanenitrile.

Molecular Properties

Compound Name2-ethynyl-2-pyridin-3-yloctanenitrile
PubChem CID141123044
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC Name2-ethynyl-2-pyridin-3-yloctanenitrile
SMILESC#CC(C#N)(CCCCCC)c1cccnc1
InChIInChI=1S/C15H18N2/c1-3-5-6-7-10-15(4-2,13-16)14-9-8-11-17-12-14/h2,8-9,11-12H,3,5-7,10H2,1H3
InChIKeyJJZJEAMPSZVREC-UHFFFAOYSA-N
XLogP3.45
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methyloctan-2-yl)pyridine
CID 126558457
2-pyridin-3-yloctan-2-amine
CID 174517914
2-propyl-2-pyridin-3-ylpentanenitrile
CID 80522522
3-(5-methylnonan-5-yl)pyridine
CID 139543665
3-(2,13,13-trimethyltetradecan-2-yl)pyridine
CID 126684092
2,2-diphenyloctadecanenitrile
CID 154150395
2-methyl-2-phenyloctanenitrile
CID 161194132
17-ethyl-17-pyridin-3-yltritriacontane-16,18-dione
CID 173099527
(2R)-2-phenyl-2-trimethylsilyloxynonanenitrile
CID 129403873
2-(2-chlorophenyl)-2-(pyridin-3-ylmethyl)pentanenitrile
CID 23047304
5-chloro-2-(2-cyano-1-pyridin-3-ylnonan-2-yl)benzonitrile
CID 23047331
3-(1-bromo-1-pyridin-3-ylpropyl)pyridine
CID 175286517

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-2-pyridin-3-yloctanenitrile?
The IUPAC name of 2-ethynyl-2-pyridin-3-yloctanenitrile (CID 141123044) is 2-ethynyl-2-pyridin-3-yloctanenitrile.
What is the SMILES notation for 2-ethynyl-2-pyridin-3-yloctanenitrile?
The canonical SMILES for 2-ethynyl-2-pyridin-3-yloctanenitrile is C#CC(C#N)(CCCCCC)c1cccnc1.
What is the InChIKey of 2-ethynyl-2-pyridin-3-yloctanenitrile?
The InChIKey is JJZJEAMPSZVREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2/c1-3-5-6-7-10-15(4-2,13-16)14-9-8-11-17-12-14/h2,8-9,11-12H,3,5-7,10H2,1H3.
What are the key properties of 2-ethynyl-2-pyridin-3-yloctanenitrile?
2-ethynyl-2-pyridin-3-yloctanenitrile has a molecular weight of 226.32 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-2-pyridin-3-yloctanenitrile is sourced from PubChem (CID 141123044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).