2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile

C14H13NO3 — CID 55031918

IUPAC2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile
SMILESN#CC(C(=O)CC1CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H13NO3/c15-7-11(12(16)5-9-1-2-9)10-3-4-13-14(6-10)18-8-17-13/h3-4,6,9,11H,1-2,5,8H2
InChIKeyLZXFDHBTDQAFQC-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.39
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile

2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile (PubChem CID 55031918) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile
PubChem CID55031918
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile
SMILESN#CC(C(=O)CC1CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H13NO3/c15-7-11(12(16)5-9-1-2-9)10-3-4-13-14(6-10)18-8-17-13/h3-4,6,9,11H,1-2,5,8H2
InChIKeyLZXFDHBTDQAFQC-UHFFFAOYSA-N
XLogP2.39
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile
CID 65155218
2-(1,3-benzodioxol-5-yl)-3-cyclopentyl-3-oxopropanenitrile
CID 43334684
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)-3-(5-methylthiophen-2-yl)-3-oxopropanenitrile
CID 43334699
2-(1,3-benzodioxol-5-yl)-4-methylsulfonyl-3-oxopentanenitrile
CID 104519579
4-cyclopentyl-2-(3-methylphenyl)-3-oxobutanenitrile
CID 55118080
2-(1,3-benzodioxol-5-yl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 43157156
(1R)-1-(1,3-benzodioxol-5-yl)-2-cyclopropylethanamine;hydrochloride
CID 171216786
2-(1,3-benzodioxol-5-yl)-4-(4-ethylphenyl)-4-oxobutanenitrile
CID 10542761
(2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile
CID 28700976
4-cyclohexyl-2-(4-ethoxyphenyl)-3-oxobutanenitrile
CID 43334715

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile (CID 55031918) is 2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile is N#CC(C(=O)CC1CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile?
The InChIKey is LZXFDHBTDQAFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c15-7-11(12(16)5-9-1-2-9)10-3-4-13-14(6-10)18-8-17-13/h3-4,6,9,11H,1-2,5,8H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile?
2-(1,3-benzodioxol-5-yl)-4-cyclopropyl-3-oxobutanenitrile has a molecular weight of 243.26 g/mol, XLogP of 2.39, 4 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)-4-cyclopropyl-3-oxobutanenitrile is sourced from PubChem (CID 55031918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).