2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile

C14H13NO3 — CID 43334685

IUPAC2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H13NO3/c15-7-11(14(16)9-2-1-3-9)10-4-5-12-13(6-10)18-8-17-12/h4-6,9,11H,1-3,8H2
InChIKeyCSKISVPUSLEEPM-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.39
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile

2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile (PubChem CID 43334685) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile
PubChem CID43334685
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H13NO3/c15-7-11(14(16)9-2-1-3-9)10-4-5-12-13(6-10)18-8-17-12/h4-6,9,11H,1-3,8H2
InChIKeyCSKISVPUSLEEPM-UHFFFAOYSA-N
XLogP2.39
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile
CID 43334684
2-(1,3-benzodioxol-5-yl)-3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanenitrile
CID 66477474
2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile
CID 55031918
2-(1,3-benzodioxol-5-yl)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile
CID 43334699
2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 43157156
2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile
CID 104519579
3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 43334430
2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile
CID 13470640
3-cyclohexyl-3-oxo-2-phenylpropanenitrile
CID 43156648
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile
CID 65155218
2-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)acetonitrile
CID 62670734
1,3-benzodioxol-5-yl(cycloheptyl)methanol
CID 82929316

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile (CID 43334685) is 2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile is N#CC(C(=O)C1CCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile?
The InChIKey is CSKISVPUSLEEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c15-7-11(14(16)9-2-1-3-9)10-4-5-12-13(6-10)18-8-17-12/h4-6,9,11H,1-3,8H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile?
2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile has a molecular weight of 243.26 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile is sourced from PubChem (CID 43334685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).