3-(oxan-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile

C13H14N2O2 — CID 80523744

IUPAC3-(oxan-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
SMILESN#CC(C(=O)C1CCCOC1)c1cccnc1
InChIInChI=1S/C13H14N2O2/c14-7-12(10-3-1-5-15-8-10)13(16)11-4-2-6-17-9-11/h1,3,5,8,11-12H,2,4,6,9H2
InChIKeyVIRRFQDCXFNDNS-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.68
Rot. Bonds3

About 3-(oxan-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile

3-(oxan-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile (PubChem CID 80523744) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-(oxan-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile.

Molecular Properties

Compound Name3-(oxan-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
PubChem CID80523744
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-(oxan-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile
SMILESN#CC(C(=O)C1CCCOC1)c1cccnc1
InChIInChI=1S/C13H14N2O2/c14-7-12(10-3-1-5-15-8-10)13(16)11-4-2-6-17-9-11/h1,3,5,8,11-12H,2,4,6,9H2
InChIKeyVIRRFQDCXFNDNS-UHFFFAOYSA-N
XLogP1.68
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile?
The IUPAC name of 3-(oxan-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile (CID 80523744) is 3-(oxan-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile.
What is the SMILES notation for 3-(oxan-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile?
The canonical SMILES for 3-(oxan-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile is N#CC(C(=O)C1CCCOC1)c1cccnc1.
What is the InChIKey of 3-(oxan-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile?
The InChIKey is VIRRFQDCXFNDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c14-7-12(10-3-1-5-15-8-10)13(16)11-4-2-6-17-9-11/h1,3,5,8,11-12H,2,4,6,9H2.
What are the key properties of 3-(oxan-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile?
3-(oxan-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile has a molecular weight of 230.27 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-3-yl)-3-oxo-2-pyridin-3-ylpropanenitrile is sourced from PubChem (CID 80523744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).