1-[2-(oxan-4-yl)-2-oxoethyl]-2-oxopyridine-3-carbonitrile

C13H14N2O3 — CID 127886914

IUPAC1-[2-(oxan-4-yl)-2-oxoethyl]-2-oxopyridine-3-carbonitrile
SMILESN#Cc1cccn(CC(=O)C2CCOCC2)c1=O
InChIInChI=1S/C13H14N2O3/c14-8-11-2-1-5-15(13(11)17)9-12(16)10-3-6-18-7-4-10/h1-2,5,10H,3-4,6-7,9H2
InChIKeyRTISUKOPALFKRC-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.72
Rot. Bonds3

About 1-[2-(oxan-4-yl)-2-oxoethyl]-2-oxopyridine-3-carbonitrile

1-[2-(oxan-4-yl)-2-oxoethyl]-2-oxopyridine-3-carbonitrile (PubChem CID 127886914) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-[2-(oxan-4-yl)-2-oxoethyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(oxan-4-yl)-2-oxoethyl]-2-oxopyridine-3-carbonitrile
PubChem CID127886914
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name1-[2-(oxan-4-yl)-2-oxoethyl]-2-oxopyridine-3-carbonitrile
SMILESN#Cc1cccn(CC(=O)C2CCOCC2)c1=O
InChIInChI=1S/C13H14N2O3/c14-8-11-2-1-5-15(13(11)17)9-12(16)10-3-6-18-7-4-10/h1-2,5,10H,3-4,6-7,9H2
InChIKeyRTISUKOPALFKRC-UHFFFAOYSA-N
XLogP0.72
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-4-yl)-2-oxoethyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[2-(oxan-4-yl)-2-oxoethyl]-2-oxopyridine-3-carbonitrile (CID 127886914) is 1-[2-(oxan-4-yl)-2-oxoethyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[2-(oxan-4-yl)-2-oxoethyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[2-(oxan-4-yl)-2-oxoethyl]-2-oxopyridine-3-carbonitrile is N#Cc1cccn(CC(=O)C2CCOCC2)c1=O.
What is the InChIKey of 1-[2-(oxan-4-yl)-2-oxoethyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is RTISUKOPALFKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c14-8-11-2-1-5-15(13(11)17)9-12(16)10-3-6-18-7-4-10/h1-2,5,10H,3-4,6-7,9H2.
What are the key properties of 1-[2-(oxan-4-yl)-2-oxoethyl]-2-oxopyridine-3-carbonitrile?
1-[2-(oxan-4-yl)-2-oxoethyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 246.27 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-4-yl)-2-oxoethyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 127886914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).