2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanenitrile

C11H11NO2 — CID 83684567

IUPAC2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanenitrile
SMILESCC(C#N)c1cccc2c1OCCO2
InChIInChI=1S/C11H11NO2/c1-8(7-12)9-3-2-4-10-11(9)14-6-5-13-10/h2-4,8H,5-6H2,1H3
InChIKeyPBDCAJJHEXOEER-UHFFFAOYSA-N
MW189.21 g/mol
LogP2.08
Rot. Bonds1

About 2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanenitrile

2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanenitrile (PubChem CID 83684567) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanenitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanenitrile
PubChem CID83684567
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanenitrile
SMILESCC(C#N)c1cccc2c1OCCO2
InChIInChI=1S/C11H11NO2/c1-8(7-12)9-3-2-4-10-11(9)14-6-5-13-10/h2-4,8H,5-6H2,1H3
InChIKeyPBDCAJJHEXOEER-UHFFFAOYSA-N
XLogP2.08
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine
CID 68796634
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N,2-dimethylpentan-1-amine
CID 107894239
(1R)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-fluoroethanamine
CID 130673960
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile
CID 130857097
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methyl-3-methylsulfonylpropan-1-amine
CID 114984068
2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-methylpropanenitrile
CID 121002738
(1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine
CID 130684063
2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
CID 82395199
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-ethoxyethanol
CID 105111843
(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride
CID 171213621
(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine;hydrochloride
CID 171213604
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-methyl-2-pyridin-2-ylpropan-1-amine
CID 66447016

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanenitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanenitrile (CID 83684567) is 2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanenitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanenitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanenitrile is CC(C#N)c1cccc2c1OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanenitrile?
The InChIKey is PBDCAJJHEXOEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-8(7-12)9-3-2-4-10-11(9)14-6-5-13-10/h2-4,8H,5-6H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanenitrile?
2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanenitrile has a molecular weight of 189.21 g/mol, XLogP of 2.08, 1 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-5-yl)propanenitrile is sourced from PubChem (CID 83684567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).