3-oxo-2-pyridin-2-yl-3-[4-(pyridin-2-ylmethoxy)phenyl]propanenitrile

C20H15N3O2 — CID 71988334

IUPAC3-oxo-2-pyridin-2-yl-3-[4-(pyridin-2-ylmethoxy)phenyl]propanenitrile
SMILESN#CC(C(=O)c1ccc(OCc2ccccn2)cc1)c1ccccn1
InChIInChI=1S/C20H15N3O2/c21-13-18(19-6-2-4-12-23-19)20(24)15-7-9-17(10-8-15)25-14-16-5-1-3-11-22-16/h1-12,18H,14H2
InChIKeyIKMLAKIUIJTKFO-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.55
Rot. Bonds6

About 3-oxo-2-pyridin-2-yl-3-[4-(pyridin-2-ylmethoxy)phenyl]propanenitrile

3-oxo-2-pyridin-2-yl-3-[4-(pyridin-2-ylmethoxy)phenyl]propanenitrile (PubChem CID 71988334) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-oxo-2-pyridin-2-yl-3-[4-(pyridin-2-ylmethoxy)phenyl]propanenitrile.

Molecular Properties

Compound Name3-oxo-2-pyridin-2-yl-3-[4-(pyridin-2-ylmethoxy)phenyl]propanenitrile
PubChem CID71988334
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name3-oxo-2-pyridin-2-yl-3-[4-(pyridin-2-ylmethoxy)phenyl]propanenitrile
SMILESN#CC(C(=O)c1ccc(OCc2ccccn2)cc1)c1ccccn1
InChIInChI=1S/C20H15N3O2/c21-13-18(19-6-2-4-12-23-19)20(24)15-7-9-17(10-8-15)25-14-16-5-1-3-11-22-16/h1-12,18H,14H2
InChIKeyIKMLAKIUIJTKFO-UHFFFAOYSA-N
XLogP3.55
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-pyridin-2-yl-3-[4-(pyridin-2-ylmethoxy)phenyl]propanenitrile?
The IUPAC name of 3-oxo-2-pyridin-2-yl-3-[4-(pyridin-2-ylmethoxy)phenyl]propanenitrile (CID 71988334) is 3-oxo-2-pyridin-2-yl-3-[4-(pyridin-2-ylmethoxy)phenyl]propanenitrile.
What is the SMILES notation for 3-oxo-2-pyridin-2-yl-3-[4-(pyridin-2-ylmethoxy)phenyl]propanenitrile?
The canonical SMILES for 3-oxo-2-pyridin-2-yl-3-[4-(pyridin-2-ylmethoxy)phenyl]propanenitrile is N#CC(C(=O)c1ccc(OCc2ccccn2)cc1)c1ccccn1.
What is the InChIKey of 3-oxo-2-pyridin-2-yl-3-[4-(pyridin-2-ylmethoxy)phenyl]propanenitrile?
The InChIKey is IKMLAKIUIJTKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c21-13-18(19-6-2-4-12-23-19)20(24)15-7-9-17(10-8-15)25-14-16-5-1-3-11-22-16/h1-12,18H,14H2.
What are the key properties of 3-oxo-2-pyridin-2-yl-3-[4-(pyridin-2-ylmethoxy)phenyl]propanenitrile?
3-oxo-2-pyridin-2-yl-3-[4-(pyridin-2-ylmethoxy)phenyl]propanenitrile has a molecular weight of 329.36 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-pyridin-2-yl-3-[4-(pyridin-2-ylmethoxy)phenyl]propanenitrile is sourced from PubChem (CID 71988334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).