3-[(3S)-oxolan-3-yl]propanenitrile

C7H11NO — CID 118572058

IUPAC3-[(3S)-oxolan-3-yl]propanenitrile
SMILESN#CCC[C@H]1CCOC1
InChIInChI=1S/C7H11NO/c8-4-1-2-7-3-5-9-6-7/h7H,1-3,5-6H2/t7-/m0/s1
InChIKeyJXFDULDAHBIYBG-ZETCQYMHSA-N
MW125.17 g/mol
LogP1.33
Rot. Bonds2

About 3-[(3S)-oxolan-3-yl]propanenitrile

3-[(3S)-oxolan-3-yl]propanenitrile (PubChem CID 118572058) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 3-[(3S)-oxolan-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3S)-oxolan-3-yl]propanenitrile
PubChem CID118572058
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name3-[(3S)-oxolan-3-yl]propanenitrile
SMILESN#CCC[C@H]1CCOC1
InChIInChI=1S/C7H11NO/c8-4-1-2-7-3-5-9-6-7/h7H,1-3,5-6H2/t7-/m0/s1
InChIKeyJXFDULDAHBIYBG-ZETCQYMHSA-N
XLogP1.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-oxolan-3-yl]propanenitrile?
The IUPAC name of 3-[(3S)-oxolan-3-yl]propanenitrile (CID 118572058) is 3-[(3S)-oxolan-3-yl]propanenitrile.
What is the SMILES notation for 3-[(3S)-oxolan-3-yl]propanenitrile?
The canonical SMILES for 3-[(3S)-oxolan-3-yl]propanenitrile is N#CCC[C@H]1CCOC1.
What is the InChIKey of 3-[(3S)-oxolan-3-yl]propanenitrile?
The InChIKey is JXFDULDAHBIYBG-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H11NO/c8-4-1-2-7-3-5-9-6-7/h7H,1-3,5-6H2/t7-/m0/s1.
What are the key properties of 3-[(3S)-oxolan-3-yl]propanenitrile?
3-[(3S)-oxolan-3-yl]propanenitrile has a molecular weight of 125.17 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-oxolan-3-yl]propanenitrile is sourced from PubChem (CID 118572058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).