4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile

C13H9FN2O — CID 107903050

IUPAC4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1Cn1ccc(=O)cc1
InChIInChI=1S/C13H9FN2O/c14-12-2-1-10(8-15)11(7-12)9-16-5-3-13(17)4-6-16/h1-7H,9H2
InChIKeyQHWILJXANCQZSD-UHFFFAOYSA-N
MW228.23 g/mol
LogP1.91
Rot. Bonds2

About 4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile

4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile (PubChem CID 107903050) has the molecular formula C13H9FN2O and a molecular weight of 228.23 g/mol. Its IUPAC name is 4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile
PubChem CID107903050
Molecular FormulaC13H9FN2O
Molecular Weight228.23 g/mol
Exact Mass228.07
IUPAC Name4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1Cn1ccc(=O)cc1
InChIInChI=1S/C13H9FN2O/c14-12-2-1-10(8-15)11(7-12)9-16-5-3-13(17)4-6-16/h1-7H,9H2
InChIKeyQHWILJXANCQZSD-UHFFFAOYSA-N
XLogP1.91
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile (CID 107903050) is 4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile is N#Cc1ccc(F)cc1Cn1ccc(=O)cc1.
What is the InChIKey of 4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile?
The InChIKey is QHWILJXANCQZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O/c14-12-2-1-10(8-15)11(7-12)9-16-5-3-13(17)4-6-16/h1-7H,9H2.
What are the key properties of 4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile?
4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile has a molecular weight of 228.23 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzonitrile is sourced from PubChem (CID 107903050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).