3-(oxan-2-yl)propanenitrile

C8H13NO — CID 14913977

IUPAC3-(oxan-2-yl)propanenitrile
SMILESN#CCCC1CCCCO1
InChIInChI=1S/C8H13NO/c9-6-3-5-8-4-1-2-7-10-8/h8H,1-5,7H2
InChIKeyBQXASVKKJVHYGI-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.86
Rot. Bonds2

About 3-(oxan-2-yl)propanenitrile

3-(oxan-2-yl)propanenitrile (PubChem CID 14913977) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-(oxan-2-yl)propanenitrile.

Molecular Properties

Compound Name3-(oxan-2-yl)propanenitrile
PubChem CID14913977
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3-(oxan-2-yl)propanenitrile
SMILESN#CCCC1CCCCO1
InChIInChI=1S/C8H13NO/c9-6-3-5-8-4-1-2-7-10-8/h8H,1-5,7H2
InChIKeyBQXASVKKJVHYGI-UHFFFAOYSA-N
XLogP1.86
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-2-yl)propanenitrile?
The IUPAC name of 3-(oxan-2-yl)propanenitrile (CID 14913977) is 3-(oxan-2-yl)propanenitrile.
What is the SMILES notation for 3-(oxan-2-yl)propanenitrile?
The canonical SMILES for 3-(oxan-2-yl)propanenitrile is N#CCCC1CCCCO1.
What is the InChIKey of 3-(oxan-2-yl)propanenitrile?
The InChIKey is BQXASVKKJVHYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c9-6-3-5-8-4-1-2-7-10-8/h8H,1-5,7H2.
What are the key properties of 3-(oxan-2-yl)propanenitrile?
3-(oxan-2-yl)propanenitrile has a molecular weight of 139.20 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-yl)propanenitrile is sourced from PubChem (CID 14913977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).