8-oxabicyclo[3.2.1]octan-3-yl(pyrimidin-5-yl)methanone

C12H14N2O2 — CID 171937605

IUPAC8-oxabicyclo[3.2.1]octan-3-yl(pyrimidin-5-yl)methanone
SMILESO=C(c1cncnc1)C1CC2CCC(C1)O2
InChIInChI=1S/C12H14N2O2/c15-12(9-5-13-7-14-6-9)8-3-10-1-2-11(4-8)16-10/h5-8,10-11H,1-4H2
InChIKeyLWNXMFFVJJCGPI-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.62
Rot. Bonds2

About 8-oxabicyclo[3.2.1]octan-3-yl(pyrimidin-5-yl)methanone

8-oxabicyclo[3.2.1]octan-3-yl(pyrimidin-5-yl)methanone (PubChem CID 171937605) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 8-oxabicyclo[3.2.1]octan-3-yl(pyrimidin-5-yl)methanone.

Molecular Properties

Compound Name8-oxabicyclo[3.2.1]octan-3-yl(pyrimidin-5-yl)methanone
PubChem CID171937605
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name8-oxabicyclo[3.2.1]octan-3-yl(pyrimidin-5-yl)methanone
SMILESO=C(c1cncnc1)C1CC2CCC(C1)O2
InChIInChI=1S/C12H14N2O2/c15-12(9-5-13-7-14-6-9)8-3-10-1-2-11(4-8)16-10/h5-8,10-11H,1-4H2
InChIKeyLWNXMFFVJJCGPI-UHFFFAOYSA-N
XLogP1.62
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-oxabicyclo[3.2.1]octan-3-yl(pyrimidin-5-yl)methanone?
The IUPAC name of 8-oxabicyclo[3.2.1]octan-3-yl(pyrimidin-5-yl)methanone (CID 171937605) is 8-oxabicyclo[3.2.1]octan-3-yl(pyrimidin-5-yl)methanone.
What is the SMILES notation for 8-oxabicyclo[3.2.1]octan-3-yl(pyrimidin-5-yl)methanone?
The canonical SMILES for 8-oxabicyclo[3.2.1]octan-3-yl(pyrimidin-5-yl)methanone is O=C(c1cncnc1)C1CC2CCC(C1)O2.
What is the InChIKey of 8-oxabicyclo[3.2.1]octan-3-yl(pyrimidin-5-yl)methanone?
The InChIKey is LWNXMFFVJJCGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c15-12(9-5-13-7-14-6-9)8-3-10-1-2-11(4-8)16-10/h5-8,10-11H,1-4H2.
What are the key properties of 8-oxabicyclo[3.2.1]octan-3-yl(pyrimidin-5-yl)methanone?
8-oxabicyclo[3.2.1]octan-3-yl(pyrimidin-5-yl)methanone has a molecular weight of 218.26 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxabicyclo[3.2.1]octan-3-yl(pyrimidin-5-yl)methanone is sourced from PubChem (CID 171937605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).