5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridine-2-carbonitrile

C12H13N3O — CID 124779116

IUPAC5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridine-2-carbonitrile
SMILESN#Cc1ccc(N[C@H]2C[C@H]3CC[C@H]2O3)cn1
InChIInChI=1S/C12H13N3O/c13-6-8-1-2-9(7-14-8)15-11-5-10-3-4-12(11)16-10/h1-2,7,10-12,15H,3-5H2/t10-,11+,12-/m1/s1
InChIKeyFGMSHLFPZRERPR-GRYCIOLGSA-N
MW215.26 g/mol
LogP1.69
Rot. Bonds2

About 5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridine-2-carbonitrile

5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 124779116) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridine-2-carbonitrile
PubChem CID124779116
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridine-2-carbonitrile
SMILESN#Cc1ccc(N[C@H]2C[C@H]3CC[C@H]2O3)cn1
InChIInChI=1S/C12H13N3O/c13-6-8-1-2-9(7-14-8)15-11-5-10-3-4-12(11)16-10/h1-2,7,10-12,15H,3-5H2/t10-,11+,12-/m1/s1
InChIKeyFGMSHLFPZRERPR-GRYCIOLGSA-N
XLogP1.69
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridine-2-carbonitrile (CID 124779116) is 5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridine-2-carbonitrile is N#Cc1ccc(N[C@H]2C[C@H]3CC[C@H]2O3)cn1.
What is the InChIKey of 5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is FGMSHLFPZRERPR-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H13N3O/c13-6-8-1-2-9(7-14-8)15-11-5-10-3-4-12(11)16-10/h1-2,7,10-12,15H,3-5H2/t10-,11+,12-/m1/s1.
What are the key properties of 5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridine-2-carbonitrile?
5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 215.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 124779116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).