4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile

C13H15NO3 — CID 65256760

IUPAC4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO3/c1-13(2,8-14)5-6-15-10-3-4-11-12(7-10)17-9-16-11/h3-4,7H,5-6,9H2,1-2H3
InChIKeyUFRFWVYUTXKEEO-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.73
Rot. Bonds4

About 4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile

4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile (PubChem CID 65256760) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile
PubChem CID65256760
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccc2c(c1)OCO2
InChIInChI=1S/C13H15NO3/c1-13(2,8-14)5-6-15-10-3-4-11-12(7-10)17-9-16-11/h3-4,7H,5-6,9H2,1-2H3
InChIKeyUFRFWVYUTXKEEO-UHFFFAOYSA-N
XLogP2.73
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,3-benzodioxol-5-yloxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804442
5-[(3-hydroxy-2,3-dihydro-1-benzofuran-6-yl)oxy]-2,2-dimethylpentanenitrile
CID 65255933
1-[2-(1,3-benzodioxol-5-yloxy)ethoxy]-2-methylpropan-2-amine
CID 82354144
5-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-2,2-dimethylpentanenitrile
CID 65255769
4-(1,3-benzodioxol-5-yloxy)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylbutanenitrile
CID 59393066
5-but-3-enoxy-1,3-benzodioxole
CID 10511936
1-(1,3-benzodioxol-5-yloxy)-2-methylpropan-2-amine
CID 28917569
4-(4-bromo-3-methylphenoxy)-2,2-dimethylbutanenitrile
CID 83133871
3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile
CID 43174885
3-[2-(1,3-benzodioxol-5-yloxy)ethyl]azetidine
CID 107391556
4-(4-chlorophenoxy)-2,2-dimethylbutanenitrile
CID 65251873
2,2-dimethyl-4-(3-methylphenoxy)butanenitrile
CID 65251929

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile (CID 65256760) is 4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCOc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile?
The InChIKey is UFRFWVYUTXKEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(2,8-14)5-6-15-10-3-4-11-12(7-10)17-9-16-11/h3-4,7H,5-6,9H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile?
4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile has a molecular weight of 233.27 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65256760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).