5-(8-oxabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile

C13H13N3O2 — CID 171943376

IUPAC5-(8-oxabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(C(=O)C2CC3CCC(C2)O3)cn1
InChIInChI=1S/C13H13N3O2/c14-5-12-15-6-9(7-16-12)13(17)8-3-10-1-2-11(4-8)18-10/h6-8,10-11H,1-4H2
InChIKeyNKBDWINAAGIBII-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.49
Rot. Bonds2

About 5-(8-oxabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile

5-(8-oxabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile (PubChem CID 171943376) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 5-(8-oxabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-(8-oxabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile
PubChem CID171943376
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name5-(8-oxabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(C(=O)C2CC3CCC(C2)O3)cn1
InChIInChI=1S/C13H13N3O2/c14-5-12-15-6-9(7-16-12)13(17)8-3-10-1-2-11(4-8)18-10/h6-8,10-11H,1-4H2
InChIKeyNKBDWINAAGIBII-UHFFFAOYSA-N
XLogP1.49
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(8-oxabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile?
The IUPAC name of 5-(8-oxabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile (CID 171943376) is 5-(8-oxabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-(8-oxabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile?
The canonical SMILES for 5-(8-oxabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile is N#Cc1ncc(C(=O)C2CC3CCC(C2)O3)cn1.
What is the InChIKey of 5-(8-oxabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile?
The InChIKey is NKBDWINAAGIBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c14-5-12-15-6-9(7-16-12)13(17)8-3-10-1-2-11(4-8)18-10/h6-8,10-11H,1-4H2.
What are the key properties of 5-(8-oxabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile?
5-(8-oxabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile has a molecular weight of 243.27 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-oxabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 171943376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).