4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile

C13H15NO3 — CID 63557241

IUPAC4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCOC2CCOC2)cc1
InChIInChI=1S/C13H15NO3/c14-9-11-1-3-12(4-2-11)16-7-8-17-13-5-6-15-10-13/h1-4,13H,5-8,10H2
InChIKeyQUQLRXHDNKQRFX-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.74
Rot. Bonds5

About 4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile

4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile (PubChem CID 63557241) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile
PubChem CID63557241
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCOC2CCOC2)cc1
InChIInChI=1S/C13H15NO3/c14-9-11-1-3-12(4-2-11)16-7-8-17-13-5-6-15-10-13/h1-4,13H,5-8,10H2
InChIKeyQUQLRXHDNKQRFX-UHFFFAOYSA-N
XLogP1.74
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-bromophenoxy)ethoxy]oxolane
CID 63559292
4-[2-(oxolan-3-yloxy)ethoxy]benzenecarbothioamide
CID 63557243
4-(3-cycloheptyloxypropoxy)benzonitrile
CID 61070271
3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile
CID 114481616
3-[2-(oxolan-3-yloxy)ethoxy]benzoic acid
CID 63557403
3-bromo-4-[3-(oxolan-3-yloxy)propylamino]benzonitrile
CID 122133808
3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile
CID 63556454
4-(oxan-4-yloxymethyl)benzonitrile
CID 55139138
4-(oxetan-3-yloxy)benzonitrile
CID 56604390
4-[3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile
CID 43611129
4-(2-chloroethoxy)benzonitrile
CID 12503864
6-[3-(oxolan-3-yloxy)propylamino]pyridazine-3-carbonitrile
CID 133419653

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile?
The IUPAC name of 4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile (CID 63557241) is 4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile is N#Cc1ccc(OCCOC2CCOC2)cc1.
What is the InChIKey of 4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile?
The InChIKey is QUQLRXHDNKQRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c14-9-11-1-3-12(4-2-11)16-7-8-17-13-5-6-15-10-13/h1-4,13H,5-8,10H2.
What are the key properties of 4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile?
4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile has a molecular weight of 233.27 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxolan-3-yloxy)ethoxy]benzonitrile is sourced from PubChem (CID 63557241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).