3-fluoro-5-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile

C15H9FN2O — CID 70687098

IUPAC3-fluoro-5-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile
SMILESN#Cc1cc(F)cc(C#Cc2cccc(CO)n2)c1
InChIInChI=1S/C15H9FN2O/c16-13-7-11(6-12(8-13)9-17)4-5-14-2-1-3-15(10-19)18-14/h1-3,6-8,19H,10H2
InChIKeyHLZCPHUETPPBIE-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.98
Rot. Bonds1

About 3-fluoro-5-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile

3-fluoro-5-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile (PubChem CID 70687098) has the molecular formula C15H9FN2O and a molecular weight of 252.25 g/mol. Its IUPAC name is 3-fluoro-5-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile
PubChem CID70687098
Molecular FormulaC15H9FN2O
Molecular Weight252.25 g/mol
Exact Mass252.07
IUPAC Name3-fluoro-5-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile
SMILESN#Cc1cc(F)cc(C#Cc2cccc(CO)n2)c1
InChIInChI=1S/C15H9FN2O/c16-13-7-11(6-12(8-13)9-17)4-5-14-2-1-3-15(10-19)18-14/h1-3,6-8,19H,10H2
InChIKeyHLZCPHUETPPBIE-UHFFFAOYSA-N
XLogP1.98
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.98
H-Bond Donors ≤ 51
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-fluoro-5-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile (CID 70687098) is 3-fluoro-5-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile is N#Cc1cc(F)cc(C#Cc2cccc(CO)n2)c1.
What is the InChIKey of 3-fluoro-5-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile?
The InChIKey is HLZCPHUETPPBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O/c16-13-7-11(6-12(8-13)9-17)4-5-14-2-1-3-15(10-19)18-14/h1-3,6-8,19H,10H2.
What are the key properties of 3-fluoro-5-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile?
3-fluoro-5-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile has a molecular weight of 252.25 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[6-(hydroxymethyl)-2-pyridinyl]ethynyl]benzonitrile is sourced from PubChem (CID 70687098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).