2-(2-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl)acetonitrile

C9H13NO2 — CID 130871615

IUPAC2-(2-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl)acetonitrile
SMILESN#CCC1(O)CCC2CCC1O2
InChIInChI=1S/C9H13NO2/c10-6-5-9(11)4-3-7-1-2-8(9)12-7/h7-8,11H,1-5H2
InChIKeyVSKDCWZMBSVTIN-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.97
Rot. Bonds1

About 2-(2-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl)acetonitrile

2-(2-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl)acetonitrile (PubChem CID 130871615) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-(2-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl)acetonitrile
PubChem CID130871615
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-(2-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl)acetonitrile
SMILESN#CCC1(O)CCC2CCC1O2
InChIInChI=1S/C9H13NO2/c10-6-5-9(11)4-3-7-1-2-8(9)12-7/h7-8,11H,1-5H2
InChIKeyVSKDCWZMBSVTIN-UHFFFAOYSA-N
XLogP0.97
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)acetonitrile
CID 171953045
2-(2-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl)-2-methylpropanenitrile
CID 130802685
2-(cyanomethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 117100345
2-(1,2-dihydroxycyclopentyl)acetonitrile
CID 130142856
2-(dimethylamino)-8-oxabicyclo[3.2.1]octane-2-carbonitrile
CID 130802682
2-pentan-3-yl-8-oxabicyclo[3.2.1]octan-2-ol
CID 130941619
2-(1-hydroxy-2,4-dimethylcyclohexyl)acetonitrile
CID 79118602
2-(2-hydroxy-2-bicyclo[2.2.2]octanyl)acetonitrile
CID 15391167
2-(2-tert-butyl-1-hydroxycyclohexyl)acetonitrile
CID 79118971
2-propan-2-yl-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 130513924
spiro[8-oxabicyclo[3.2.1]octane-2,5'-oxolane]-2'-ylmethanol
CID 131173016
2-(1-hydroxy-2,2-dimethylcyclopentyl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
CID 79863326

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl)acetonitrile?
The IUPAC name of 2-(2-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl)acetonitrile (CID 130871615) is 2-(2-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl)acetonitrile.
What is the SMILES notation for 2-(2-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl)acetonitrile?
The canonical SMILES for 2-(2-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl)acetonitrile is N#CCC1(O)CCC2CCC1O2.
What is the InChIKey of 2-(2-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl)acetonitrile?
The InChIKey is VSKDCWZMBSVTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c10-6-5-9(11)4-3-7-1-2-8(9)12-7/h7-8,11H,1-5H2.
What are the key properties of 2-(2-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl)acetonitrile?
2-(2-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl)acetonitrile has a molecular weight of 167.21 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-8-oxabicyclo[3.2.1]octan-2-yl)acetonitrile is sourced from PubChem (CID 130871615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).