2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanenitrile

C15H19NO2 — CID 82111101

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H19NO2/c1-3-15(4-2,11-16)10-12-5-6-13-14(9-12)18-8-7-17-13/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyHWERFJHWQVOQNF-UHFFFAOYSA-N
MW245.32 g/mol
LogP3.33
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanenitrile

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanenitrile (PubChem CID 82111101) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanenitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanenitrile
PubChem CID82111101
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanenitrile
SMILESCCC(C#N)(CC)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H19NO2/c1-3-15(4-2,11-16)10-12-5-6-13-14(9-12)18-8-7-17-13/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyHWERFJHWQVOQNF-UHFFFAOYSA-N
XLogP3.33
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanenitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanenitrile (CID 82111101) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanenitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanenitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanenitrile is CCC(C#N)(CC)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanenitrile?
The InChIKey is HWERFJHWQVOQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-3-15(4-2,11-16)10-12-5-6-13-14(9-12)18-8-7-17-13/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanenitrile?
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanenitrile has a molecular weight of 245.32 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanenitrile is sourced from PubChem (CID 82111101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).