5-[2-(6-methyl-2-pyridinyl)ethynyl]pyridine-3-carbonitrile

C14H9N3 — CID 46861851

IUPAC5-[2-(6-methyl-2-pyridinyl)ethynyl]pyridine-3-carbonitrile
SMILESCc1cccc(C#Cc2cncc(C#N)c2)n1
InChIInChI=1S/C14H9N3/c1-11-3-2-4-14(17-11)6-5-12-7-13(8-15)10-16-9-12/h2-4,7,9-10H,1H3
InChIKeyZWOWJRDKGWIZDL-UHFFFAOYSA-N
MW219.25 g/mol
LogP2.06
Rot. Bonds

About 5-[2-(6-methyl-2-pyridinyl)ethynyl]pyridine-3-carbonitrile

5-[2-(6-methyl-2-pyridinyl)ethynyl]pyridine-3-carbonitrile (PubChem CID 46861851) has the molecular formula C14H9N3 and a molecular weight of 219.25 g/mol. Its IUPAC name is 5-[2-(6-methyl-2-pyridinyl)ethynyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(6-methyl-2-pyridinyl)ethynyl]pyridine-3-carbonitrile
PubChem CID46861851
Molecular FormulaC14H9N3
Molecular Weight219.25 g/mol
Exact Mass219.08
IUPAC Name5-[2-(6-methyl-2-pyridinyl)ethynyl]pyridine-3-carbonitrile
SMILESCc1cccc(C#Cc2cncc(C#N)c2)n1
InChIInChI=1S/C14H9N3/c1-11-3-2-4-14(17-11)6-5-12-7-13(8-15)10-16-9-12/h2-4,7,9-10H,1H3
InChIKeyZWOWJRDKGWIZDL-UHFFFAOYSA-N
XLogP2.06
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-[2-(6-methyl-2-pyridinyl)ethynyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2-(6-methyl-2-pyridinyl)ethynyl]pyridine-3-carbonitrile (CID 46861851) is 5-[2-(6-methyl-2-pyridinyl)ethynyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(6-methyl-2-pyridinyl)ethynyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(6-methyl-2-pyridinyl)ethynyl]pyridine-3-carbonitrile is Cc1cccc(C#Cc2cncc(C#N)c2)n1.
What is the InChIKey of 5-[2-(6-methyl-2-pyridinyl)ethynyl]pyridine-3-carbonitrile?
The InChIKey is ZWOWJRDKGWIZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3/c1-11-3-2-4-14(17-11)6-5-12-7-13(8-15)10-16-9-12/h2-4,7,9-10H,1H3.
What are the key properties of 5-[2-(6-methyl-2-pyridinyl)ethynyl]pyridine-3-carbonitrile?
5-[2-(6-methyl-2-pyridinyl)ethynyl]pyridine-3-carbonitrile has a molecular weight of 219.25 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-methyl-2-pyridinyl)ethynyl]pyridine-3-carbonitrile is sourced from PubChem (CID 46861851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).