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

C15H15NO3 — CID 43334684

IUPAC2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H15NO3/c16-8-12(15(17)10-3-1-2-4-10)11-5-6-13-14(7-11)19-9-18-13/h5-7,10,12H,1-4,9H2
InChIKeyGYUJSIKNTAMFRF-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.78
Rot. Bonds3

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

2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile (PubChem CID 43334684) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile
PubChem CID43334684
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile
SMILESN#CC(C(=O)C1CCCC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H15NO3/c16-8-12(15(17)10-3-1-2-4-10)11-5-6-13-14(7-11)19-9-18-13/h5-7,10,12H,1-4,9H2
InChIKeyGYUJSIKNTAMFRF-UHFFFAOYSA-N
XLogP2.78
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-3-cyclobutyl-3-oxopropanenitrile
CID 43334685
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
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-(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
2-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)acetonitrile
CID 62670734
1,3-benzodioxol-5-yl(cycloheptyl)methanol
CID 82929316
2-(1,3-benzodioxol-5-yl)-2-(cycloheptylamino)acetonitrile
CID 62670899

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile (CID 43334684) is 2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile is N#CC(C(=O)C1CCCC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile?
The InChIKey is GYUJSIKNTAMFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c16-8-12(15(17)10-3-1-2-4-10)11-5-6-13-14(7-11)19-9-18-13/h5-7,10,12H,1-4,9H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile?
2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile has a molecular weight of 257.29 g/mol, XLogP of 2.78, 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-cyclopentyl-3-oxopropanenitrile is sourced from PubChem (CID 43334684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).