3-hydroxy-3-(oxan-3-yl)propanenitrile

C8H13NO2 — CID 79119299

IUPAC3-hydroxy-3-(oxan-3-yl)propanenitrile
SMILESN#CCC(O)C1CCCOC1
InChIInChI=1S/C8H13NO2/c9-4-3-8(10)7-2-1-5-11-6-7/h7-8,10H,1-3,5-6H2
InChIKeyHZMXBKYSNKVAAX-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.69
Rot. Bonds2

About 3-hydroxy-3-(oxan-3-yl)propanenitrile

3-hydroxy-3-(oxan-3-yl)propanenitrile (PubChem CID 79119299) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-hydroxy-3-(oxan-3-yl)propanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-(oxan-3-yl)propanenitrile
PubChem CID79119299
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3-hydroxy-3-(oxan-3-yl)propanenitrile
SMILESN#CCC(O)C1CCCOC1
InChIInChI=1S/C8H13NO2/c9-4-3-8(10)7-2-1-5-11-6-7/h7-8,10H,1-3,5-6H2
InChIKeyHZMXBKYSNKVAAX-UHFFFAOYSA-N
XLogP0.69
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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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Related Compounds

1-(oxan-3-yl)pent-4-yn-1-ol
CID 63901178
2-(dimethylamino)-1-(oxan-3-yl)ethanol
CID 107136154
3-methyl-1-(oxan-3-yl)but-3-en-1-ol
CID 79178468
1-(oxan-3-yl)-2-propan-2-ylsulfanylethanol
CID 107136105
2-cyclopent-3-en-1-yl-1-(oxan-3-yl)ethanol
CID 164652637
2-cyclopentylsulfanyl-1-(oxan-3-yl)ethanol
CID 107136109
3-ethylsulfanyl-1-(oxan-3-yl)propan-1-ol
CID 107135741
ethyl (3S)-3-hydroxy-3-[(3S)-oxan-3-yl]propanoate
CID 124508739
2-(ethylamino)-2-(oxan-3-yl)acetonitrile
CID 63741653
4-(oxan-3-yl)pentan-2-ol
CID 107137854
3-(oxan-3-yl)pentan-2-ol
CID 107137335
2-amino-1-(oxan-3-yl)butan-1-ol
CID 63737699

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-(oxan-3-yl)propanenitrile?
The IUPAC name of 3-hydroxy-3-(oxan-3-yl)propanenitrile (CID 79119299) is 3-hydroxy-3-(oxan-3-yl)propanenitrile.
What is the SMILES notation for 3-hydroxy-3-(oxan-3-yl)propanenitrile?
The canonical SMILES for 3-hydroxy-3-(oxan-3-yl)propanenitrile is N#CCC(O)C1CCCOC1.
What is the InChIKey of 3-hydroxy-3-(oxan-3-yl)propanenitrile?
The InChIKey is HZMXBKYSNKVAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c9-4-3-8(10)7-2-1-5-11-6-7/h7-8,10H,1-3,5-6H2.
What are the key properties of 3-hydroxy-3-(oxan-3-yl)propanenitrile?
3-hydroxy-3-(oxan-3-yl)propanenitrile has a molecular weight of 155.20 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-(oxan-3-yl)propanenitrile is sourced from PubChem (CID 79119299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).