3-[1-(oxetan-3-yl)propoxy]propanenitrile

C9H15NO2 — CID 70585110

IUPAC3-[1-(oxetan-3-yl)propoxy]propanenitrile
SMILESCCC(OCCC#N)C1COC1
InChIInChI=1S/C9H15NO2/c1-2-9(8-6-11-7-8)12-5-3-4-10/h8-9H,2-3,5-7H2,1H3
InChIKeyWOULCPHJTABDAK-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.34
Rot. Bonds5

About 3-[1-(oxetan-3-yl)propoxy]propanenitrile

3-[1-(oxetan-3-yl)propoxy]propanenitrile (PubChem CID 70585110) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-[1-(oxetan-3-yl)propoxy]propanenitrile.

Molecular Properties

Compound Name3-[1-(oxetan-3-yl)propoxy]propanenitrile
PubChem CID70585110
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-[1-(oxetan-3-yl)propoxy]propanenitrile
SMILESCCC(OCCC#N)C1COC1
InChIInChI=1S/C9H15NO2/c1-2-9(8-6-11-7-8)12-5-3-4-10/h8-9H,2-3,5-7H2,1H3
InChIKeyWOULCPHJTABDAK-UHFFFAOYSA-N
XLogP1.34
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(oxetan-3-yl)propoxy]propanenitrile?
The IUPAC name of 3-[1-(oxetan-3-yl)propoxy]propanenitrile (CID 70585110) is 3-[1-(oxetan-3-yl)propoxy]propanenitrile.
What is the SMILES notation for 3-[1-(oxetan-3-yl)propoxy]propanenitrile?
The canonical SMILES for 3-[1-(oxetan-3-yl)propoxy]propanenitrile is CCC(OCCC#N)C1COC1.
What is the InChIKey of 3-[1-(oxetan-3-yl)propoxy]propanenitrile?
The InChIKey is WOULCPHJTABDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-9(8-6-11-7-8)12-5-3-4-10/h8-9H,2-3,5-7H2,1H3.
What are the key properties of 3-[1-(oxetan-3-yl)propoxy]propanenitrile?
3-[1-(oxetan-3-yl)propoxy]propanenitrile has a molecular weight of 169.22 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(oxetan-3-yl)propoxy]propanenitrile is sourced from PubChem (CID 70585110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).