4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile

C13H15NO2 — CID 83922145

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile
SMILESCC(CCC#N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15NO2/c1-10(3-2-6-14)11-4-5-12-13(9-11)16-8-7-15-12/h4-5,9-10H,2-3,7-8H2,1H3
InChIKeyLLRRAFGTHXLVRB-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.87
Rot. Bonds3

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile

4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile (PubChem CID 83922145) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile
PubChem CID83922145
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile
SMILESCC(CCC#N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H15NO2/c1-10(3-2-6-14)11-4-5-12-13(9-11)16-8-7-15-12/h4-5,9-10H,2-3,7-8H2,1H3
InChIKeyLLRRAFGTHXLVRB-UHFFFAOYSA-N
XLogP2.87
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanenitrile
CID 116939964
3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-ol
CID 82077632
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile
CID 82082719
11-[(2S)-pentan-2-yl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene
CID 7780742
N-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]methanesulfonamide
CID 110371412
6-(4-bromopentan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 64720151
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile
CID 28700828
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propane-1,3-diamine
CID 83922116
azane;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 159540292
4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanenitrile
CID 116940064

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile (CID 83922145) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile is CC(CCC#N)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile?
The InChIKey is LLRRAFGTHXLVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-10(3-2-6-14)11-4-5-12-13(9-11)16-8-7-15-12/h4-5,9-10H,2-3,7-8H2,1H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile has a molecular weight of 217.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)pentanenitrile is sourced from PubChem (CID 83922145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).