4-[(4-oxo-3H-pyridin-2-yl)methyl]benzonitrile

C13H10N2O — CID 149350761

IUPAC4-[(4-oxo-3H-pyridin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CC2=NC=CC(=O)C2)cc1
InChIInChI=1S/C13H10N2O/c14-9-11-3-1-10(2-4-11)7-12-8-13(16)5-6-15-12/h1-6H,7-8H2
InChIKeyYFZBQZMOIFAENL-UHFFFAOYSA-N
MW210.24 g/mol
LogP2.03
Rot. Bonds2

About 4-[(4-oxo-3H-pyridin-2-yl)methyl]benzonitrile

4-[(4-oxo-3H-pyridin-2-yl)methyl]benzonitrile (PubChem CID 149350761) has the molecular formula C13H10N2O and a molecular weight of 210.24 g/mol. Its IUPAC name is 4-[(4-oxo-3H-pyridin-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-oxo-3H-pyridin-2-yl)methyl]benzonitrile
PubChem CID149350761
Molecular FormulaC13H10N2O
Molecular Weight210.24 g/mol
Exact Mass210.08
IUPAC Name4-[(4-oxo-3H-pyridin-2-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CC2=NC=CC(=O)C2)cc1
InChIInChI=1S/C13H10N2O/c14-9-11-3-1-10(2-4-11)7-12-8-13(16)5-6-15-12/h1-6H,7-8H2
InChIKeyYFZBQZMOIFAENL-UHFFFAOYSA-N
XLogP2.03
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-oxo-3H-pyridin-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4-oxo-3H-pyridin-2-yl)methyl]benzonitrile (CID 149350761) is 4-[(4-oxo-3H-pyridin-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-oxo-3H-pyridin-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-oxo-3H-pyridin-2-yl)methyl]benzonitrile is N#Cc1ccc(CC2=NC=CC(=O)C2)cc1.
What is the InChIKey of 4-[(4-oxo-3H-pyridin-2-yl)methyl]benzonitrile?
The InChIKey is YFZBQZMOIFAENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O/c14-9-11-3-1-10(2-4-11)7-12-8-13(16)5-6-15-12/h1-6H,7-8H2.
What are the key properties of 4-[(4-oxo-3H-pyridin-2-yl)methyl]benzonitrile?
4-[(4-oxo-3H-pyridin-2-yl)methyl]benzonitrile has a molecular weight of 210.24 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-oxo-3H-pyridin-2-yl)methyl]benzonitrile is sourced from PubChem (CID 149350761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).