3-[2-(6-acetyl-2-pyridinyl)ethynyl]-5-fluorobenzonitrile

C16H9FN2O — CID 70684934

IUPAC3-[2-(6-acetyl-2-pyridinyl)ethynyl]-5-fluorobenzonitrile
SMILESCC(=O)c1cccc(C#Cc2cc(F)cc(C#N)c2)n1
InChIInChI=1S/C16H9FN2O/c1-11(20)16-4-2-3-15(19-16)6-5-12-7-13(10-18)9-14(17)8-12/h2-4,7-9H,1H3
InChIKeyRCPZMEJYUMYIEJ-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.69
Rot. Bonds1

About 3-[2-(6-acetyl-2-pyridinyl)ethynyl]-5-fluorobenzonitrile

3-[2-(6-acetyl-2-pyridinyl)ethynyl]-5-fluorobenzonitrile (PubChem CID 70684934) has the molecular formula C16H9FN2O and a molecular weight of 264.26 g/mol. Its IUPAC name is 3-[2-(6-acetyl-2-pyridinyl)ethynyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-(6-acetyl-2-pyridinyl)ethynyl]-5-fluorobenzonitrile
PubChem CID70684934
Molecular FormulaC16H9FN2O
Molecular Weight264.26 g/mol
Exact Mass264.07
IUPAC Name3-[2-(6-acetyl-2-pyridinyl)ethynyl]-5-fluorobenzonitrile
SMILESCC(=O)c1cccc(C#Cc2cc(F)cc(C#N)c2)n1
InChIInChI=1S/C16H9FN2O/c1-11(20)16-4-2-3-15(19-16)6-5-12-7-13(10-18)9-14(17)8-12/h2-4,7-9H,1H3
InChIKeyRCPZMEJYUMYIEJ-UHFFFAOYSA-N
XLogP2.69
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.69
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]-5-fluorobenzonitrile?
The IUPAC name of 3-[2-(6-acetyl-2-pyridinyl)ethynyl]-5-fluorobenzonitrile (CID 70684934) is 3-[2-(6-acetyl-2-pyridinyl)ethynyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[2-(6-acetyl-2-pyridinyl)ethynyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[2-(6-acetyl-2-pyridinyl)ethynyl]-5-fluorobenzonitrile is CC(=O)c1cccc(C#Cc2cc(F)cc(C#N)c2)n1.
What is the InChIKey of 3-[2-(6-acetyl-2-pyridinyl)ethynyl]-5-fluorobenzonitrile?
The InChIKey is RCPZMEJYUMYIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9FN2O/c1-11(20)16-4-2-3-15(19-16)6-5-12-7-13(10-18)9-14(17)8-12/h2-4,7-9H,1H3.
What are the key properties of 3-[2-(6-acetyl-2-pyridinyl)ethynyl]-5-fluorobenzonitrile?
3-[2-(6-acetyl-2-pyridinyl)ethynyl]-5-fluorobenzonitrile has a molecular weight of 264.26 g/mol, XLogP of 2.69, 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]-5-fluorobenzonitrile is sourced from PubChem (CID 70684934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).