2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-methylpropanenitrile

C12H13NO3 — CID 121002738

IUPAC2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-methylpropanenitrile
SMILESCC(C)(C#N)Oc1cccc2c1OCCO2
InChIInChI=1S/C12H13NO3/c1-12(2,8-13)16-10-5-3-4-9-11(10)15-7-6-14-9/h3-5H,6-7H2,1-2H3
InChIKeyAHFDXFMZNAZIHA-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.14
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-methylpropanenitrile

2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-methylpropanenitrile (PubChem CID 121002738) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-methylpropanenitrile
PubChem CID121002738
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-methylpropanenitrile
SMILESCC(C)(C#N)Oc1cccc2c1OCCO2
InChIInChI=1S/C12H13NO3/c1-12(2,8-13)16-10-5-3-4-9-11(10)15-7-6-14-9/h3-5H,6-7H2,1-2H3
InChIKeyAHFDXFMZNAZIHA-UHFFFAOYSA-N
XLogP2.14
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanenitrile
CID 83684567
2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethyl methanesulfonate
CID 87870295
3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-N-ethylpropan-1-amine chloride
CID 21228871
5-[2-(2,2-difluoroethoxy)ethoxy]-2,3-dihydro-1,4-benzodioxine
CID 99827780
5-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 68501402
5-[1-chloro-2-(2-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine
CID 63018528
N-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)ethanamine;hydrochloride
CID 122199548
[(2S)-3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-hydroxypropyl]-propan-2-ylazanium
CID 7372980
2-[3-(2,3-dihydro-1,4-benzodioxin-5-yloxy)propyl]isoindole-1,3-dione
CID 70118493
(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 7372981
2,3-dihydro-1,4-benzodioxin-5-amine;ethane
CID 170590929
2-(2-cyanopropan-2-yloxy)benzoic acid
CID 67285473

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-methylpropanenitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-methylpropanenitrile (CID 121002738) is 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-methylpropanenitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-methylpropanenitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-methylpropanenitrile is CC(C)(C#N)Oc1cccc2c1OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-methylpropanenitrile?
The InChIKey is AHFDXFMZNAZIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-12(2,8-13)16-10-5-3-4-9-11(10)15-7-6-14-9/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-methylpropanenitrile?
2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-methylpropanenitrile has a molecular weight of 219.24 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-2-methylpropanenitrile is sourced from PubChem (CID 121002738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).