3-(2-hydroxypropan-2-yl)oxolane-3-carbonitrile

C8H13NO2 — CID 79130619

IUPAC3-(2-hydroxypropan-2-yl)oxolane-3-carbonitrile
SMILESCC(C)(O)C1(C#N)CCOC1
InChIInChI=1S/C8H13NO2/c1-7(2,10)8(5-9)3-4-11-6-8/h10H,3-4,6H2,1-2H3
InChIKeyXOWXUDKBHALVAB-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.69
Rot. Bonds1

About 3-(2-hydroxypropan-2-yl)oxolane-3-carbonitrile

3-(2-hydroxypropan-2-yl)oxolane-3-carbonitrile (PubChem CID 79130619) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-(2-hydroxypropan-2-yl)oxolane-3-carbonitrile.

Molecular Properties

Compound Name3-(2-hydroxypropan-2-yl)oxolane-3-carbonitrile
PubChem CID79130619
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3-(2-hydroxypropan-2-yl)oxolane-3-carbonitrile
SMILESCC(C)(O)C1(C#N)CCOC1
InChIInChI=1S/C8H13NO2/c1-7(2,10)8(5-9)3-4-11-6-8/h10H,3-4,6H2,1-2H3
InChIKeyXOWXUDKBHALVAB-UHFFFAOYSA-N
XLogP0.69
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropan-2-yl)oxolane-3-carbonitrile?
The IUPAC name of 3-(2-hydroxypropan-2-yl)oxolane-3-carbonitrile (CID 79130619) is 3-(2-hydroxypropan-2-yl)oxolane-3-carbonitrile.
What is the SMILES notation for 3-(2-hydroxypropan-2-yl)oxolane-3-carbonitrile?
The canonical SMILES for 3-(2-hydroxypropan-2-yl)oxolane-3-carbonitrile is CC(C)(O)C1(C#N)CCOC1.
What is the InChIKey of 3-(2-hydroxypropan-2-yl)oxolane-3-carbonitrile?
The InChIKey is XOWXUDKBHALVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-7(2,10)8(5-9)3-4-11-6-8/h10H,3-4,6H2,1-2H3.
What are the key properties of 3-(2-hydroxypropan-2-yl)oxolane-3-carbonitrile?
3-(2-hydroxypropan-2-yl)oxolane-3-carbonitrile has a molecular weight of 155.20 g/mol, XLogP of 0.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropan-2-yl)oxolane-3-carbonitrile is sourced from PubChem (CID 79130619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).