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

C16H10N2O — CID 70689177

IUPAC3-[2-(6-acetyl-2-pyridinyl)ethynyl]benzonitrile
SMILESCC(=O)c1cccc(C#Cc2cccc(C#N)c2)n1
InChIInChI=1S/C16H10N2O/c1-12(19)16-7-3-6-15(18-16)9-8-13-4-2-5-14(10-13)11-17/h2-7,10H,1H3
InChIKeyGSBDMXMGXBSJIW-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.56
Rot. Bonds1

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

3-[2-(6-acetyl-2-pyridinyl)ethynyl]benzonitrile (PubChem CID 70689177) has the molecular formula C16H10N2O and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-[2-(6-acetyl-2-pyridinyl)ethynyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(6-acetyl-2-pyridinyl)ethynyl]benzonitrile
PubChem CID70689177
Molecular FormulaC16H10N2O
Molecular Weight246.27 g/mol
Exact Mass246.08
IUPAC Name3-[2-(6-acetyl-2-pyridinyl)ethynyl]benzonitrile
SMILESCC(=O)c1cccc(C#Cc2cccc(C#N)c2)n1
InChIInChI=1S/C16H10N2O/c1-12(19)16-7-3-6-15(18-16)9-8-13-4-2-5-14(10-13)11-17/h2-7,10H,1H3
InChIKeyGSBDMXMGXBSJIW-UHFFFAOYSA-N
XLogP2.56
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.56
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 3-[2-(6-acetyl-2-pyridinyl)ethynyl]benzonitrile?
The IUPAC name of 3-[2-(6-acetyl-2-pyridinyl)ethynyl]benzonitrile (CID 70689177) is 3-[2-(6-acetyl-2-pyridinyl)ethynyl]benzonitrile.
What is the SMILES notation for 3-[2-(6-acetyl-2-pyridinyl)ethynyl]benzonitrile?
The canonical SMILES for 3-[2-(6-acetyl-2-pyridinyl)ethynyl]benzonitrile is CC(=O)c1cccc(C#Cc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[2-(6-acetyl-2-pyridinyl)ethynyl]benzonitrile?
The InChIKey is GSBDMXMGXBSJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O/c1-12(19)16-7-3-6-15(18-16)9-8-13-4-2-5-14(10-13)11-17/h2-7,10H,1H3.
What are the key properties of 3-[2-(6-acetyl-2-pyridinyl)ethynyl]benzonitrile?
3-[2-(6-acetyl-2-pyridinyl)ethynyl]benzonitrile has a molecular weight of 246.27 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-acetyl-2-pyridinyl)ethynyl]benzonitrile is sourced from PubChem (CID 70689177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).