3-[2-(6-butyl-2-pyridinyl)ethynyl]benzonitrile

C18H16N2 — CID 70697495

IUPAC3-[2-(6-butyl-2-pyridinyl)ethynyl]benzonitrile
SMILESCCCCc1cccc(C#Cc2cccc(C#N)c2)n1
InChIInChI=1S/C18H16N2/c1-2-3-8-17-9-5-10-18(20-17)12-11-15-6-4-7-16(13-15)14-19/h4-7,9-10,13H,2-3,8H2,1H3
InChIKeyAFBPMPLJMLNEHH-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.70
Rot. Bonds3

About 3-[2-(6-butyl-2-pyridinyl)ethynyl]benzonitrile

3-[2-(6-butyl-2-pyridinyl)ethynyl]benzonitrile (PubChem CID 70697495) has the molecular formula C18H16N2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[2-(6-butyl-2-pyridinyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(6-butyl-2-pyridinyl)ethynyl]benzonitrile
PubChem CID70697495
Molecular FormulaC18H16N2
Molecular Weight260.34 g/mol
Exact Mass260.13
IUPAC Name3-[2-(6-butyl-2-pyridinyl)ethynyl]benzonitrile
SMILESCCCCc1cccc(C#Cc2cccc(C#N)c2)n1
InChIInChI=1S/C18H16N2/c1-2-3-8-17-9-5-10-18(20-17)12-11-15-6-4-7-16(13-15)14-19/h4-7,9-10,13H,2-3,8H2,1H3
InChIKeyAFBPMPLJMLNEHH-UHFFFAOYSA-N
XLogP3.70
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-butyl-2-pyridinyl)ethynyl]benzonitrile?
The IUPAC name of 3-[2-(6-butyl-2-pyridinyl)ethynyl]benzonitrile (CID 70697495) is 3-[2-(6-butyl-2-pyridinyl)ethynyl]benzonitrile.
What is the SMILES notation for 3-[2-(6-butyl-2-pyridinyl)ethynyl]benzonitrile?
The canonical SMILES for 3-[2-(6-butyl-2-pyridinyl)ethynyl]benzonitrile is CCCCc1cccc(C#Cc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[2-(6-butyl-2-pyridinyl)ethynyl]benzonitrile?
The InChIKey is AFBPMPLJMLNEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2/c1-2-3-8-17-9-5-10-18(20-17)12-11-15-6-4-7-16(13-15)14-19/h4-7,9-10,13H,2-3,8H2,1H3.
What are the key properties of 3-[2-(6-butyl-2-pyridinyl)ethynyl]benzonitrile?
3-[2-(6-butyl-2-pyridinyl)ethynyl]benzonitrile has a molecular weight of 260.34 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-butyl-2-pyridinyl)ethynyl]benzonitrile is sourced from PubChem (CID 70697495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).