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

C14H9N3O — CID 70691264

IUPAC5-[2-(6-methoxy-2-pyridinyl)ethynyl]pyridine-3-carbonitrile
SMILESCOc1cccc(C#Cc2cncc(C#N)c2)n1
InChIInChI=1S/C14H9N3O/c1-18-14-4-2-3-13(17-14)6-5-11-7-12(8-15)10-16-9-11/h2-4,7,9-10H,1H3
InChIKeyKAPLCNUZQYUZNG-UHFFFAOYSA-N
MW235.25 g/mol
LogP1.76
Rot. Bonds1

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

5-[2-(6-methoxy-2-pyridinyl)ethynyl]pyridine-3-carbonitrile (PubChem CID 70691264) has the molecular formula C14H9N3O and a molecular weight of 235.25 g/mol. Its IUPAC name is 5-[2-(6-methoxy-2-pyridinyl)ethynyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(6-methoxy-2-pyridinyl)ethynyl]pyridine-3-carbonitrile
PubChem CID70691264
Molecular FormulaC14H9N3O
Molecular Weight235.25 g/mol
Exact Mass235.07
IUPAC Name5-[2-(6-methoxy-2-pyridinyl)ethynyl]pyridine-3-carbonitrile
SMILESCOc1cccc(C#Cc2cncc(C#N)c2)n1
InChIInChI=1S/C14H9N3O/c1-18-14-4-2-3-13(17-14)6-5-11-7-12(8-15)10-16-9-11/h2-4,7,9-10H,1H3
InChIKeyKAPLCNUZQYUZNG-UHFFFAOYSA-N
XLogP1.76
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-2-pyridinyl)ethynyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[2-(6-methoxy-2-pyridinyl)ethynyl]pyridine-3-carbonitrile (CID 70691264) is 5-[2-(6-methoxy-2-pyridinyl)ethynyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[2-(6-methoxy-2-pyridinyl)ethynyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[2-(6-methoxy-2-pyridinyl)ethynyl]pyridine-3-carbonitrile is COc1cccc(C#Cc2cncc(C#N)c2)n1.
What is the InChIKey of 5-[2-(6-methoxy-2-pyridinyl)ethynyl]pyridine-3-carbonitrile?
The InChIKey is KAPLCNUZQYUZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O/c1-18-14-4-2-3-13(17-14)6-5-11-7-12(8-15)10-16-9-11/h2-4,7,9-10H,1H3.
What are the key properties of 5-[2-(6-methoxy-2-pyridinyl)ethynyl]pyridine-3-carbonitrile?
5-[2-(6-methoxy-2-pyridinyl)ethynyl]pyridine-3-carbonitrile has a molecular weight of 235.25 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-methoxy-2-pyridinyl)ethynyl]pyridine-3-carbonitrile is sourced from PubChem (CID 70691264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).