3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propanenitrile

C8H11NO3 — CID 116986878

IUPAC3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propanenitrile
SMILESN#CCCC12OCC(CO1)CO2
InChIInChI=1S/C8H11NO3/c9-3-1-2-8-10-4-7(5-11-8)6-12-8/h7H,1-2,4-6H2
InChIKeyFYLLDLOFFSBIPU-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.64
Rot. Bonds2

About 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propanenitrile

3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propanenitrile (PubChem CID 116986878) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propanenitrile
PubChem CID116986878
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propanenitrile
SMILESN#CCCC12OCC(CO1)CO2
InChIInChI=1S/C8H11NO3/c9-3-1-2-8-10-4-7(5-11-8)6-12-8/h7H,1-2,4-6H2
InChIKeyFYLLDLOFFSBIPU-UHFFFAOYSA-N
XLogP0.64
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloropropyl)-2,6,7-trioxabicyclo[2.2.2]octane
CID 101011591
3-(1-adamantyl)propanenitrile
CID 3366901
3-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)propanenitrile
CID 171952411
3-[2-(2-cyanoethyl)oxolan-2-yl]propanenitrile
CID 13214164
3-(2-cyanoethyl)-1,2,4-trioxolane-3-carbonitrile
CID 14663554
3-(4-oxa-1-azabicyclo[3.1.0]hexan-5-yl)propanenitrile
CID 174926970
3-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)propanenitrile
CID 171952391
3-(3-fluoroazetidin-3-yl)propanenitrile;hydrochloride
CID 122239781
N-(2,6,7-trioxabicyclo[2.2.2]octan-1-ylmethyl)propan-2-amine
CID 116986826
3-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)propanenitrile
CID 171952392
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanenitrile
CID 14374516
3-(1-methylcyclobutyl)propanenitrile
CID 59843558

Frequently Asked Questions

What is the IUPAC name of 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propanenitrile?
The IUPAC name of 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propanenitrile (CID 116986878) is 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propanenitrile.
What is the SMILES notation for 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propanenitrile?
The canonical SMILES for 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propanenitrile is N#CCCC12OCC(CO1)CO2.
What is the InChIKey of 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propanenitrile?
The InChIKey is FYLLDLOFFSBIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c9-3-1-2-8-10-4-7(5-11-8)6-12-8/h7H,1-2,4-6H2.
What are the key properties of 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propanenitrile?
3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propanenitrile has a molecular weight of 169.18 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propanenitrile is sourced from PubChem (CID 116986878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).