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

C11H9NO3 — CID 43802548

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanenitrile
SMILESN#CC(C=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H9NO3/c12-6-9(7-13)8-1-2-10-11(5-8)15-4-3-14-10/h1-2,5,7,9H,3-4H2
InChIKeyPRSALOAYWFQDMR-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.26
Rot. Bonds2

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

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanenitrile (PubChem CID 43802548) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanenitrile
PubChem CID43802548
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanenitrile
SMILESN#CC(C=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C11H9NO3/c12-6-9(7-13)8-1-2-10-11(5-8)15-4-3-14-10/h1-2,5,7,9H,3-4H2
InChIKeyPRSALOAYWFQDMR-UHFFFAOYSA-N
XLogP1.26
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde
CID 87256824
(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetonitrile
CID 28700828
2-cyclopropyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetaldehyde
CID 82079204
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanal
CID 82083070
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanal
CID 83841501
2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetaldehyde
CID 82082379
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxo-4-(oxolan-2-yl)butanenitrile
CID 65155218
1-[2,3-dihydro-1,4-benzodioxin-6-yl(methylamino)methyl]cyclobutane-1-carbonitrile
CID 116958640
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
2-(cyclopropylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetonitrile
CID 60870508
2-(1,3-benzodioxol-5-yl)-2-bromoacetaldehyde
CID 174358581

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanenitrile (CID 43802548) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanenitrile is N#CC(C=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanenitrile?
The InChIKey is PRSALOAYWFQDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c12-6-9(7-13)8-1-2-10-11(5-8)15-4-3-14-10/h1-2,5,7,9H,3-4H2.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanenitrile?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanenitrile has a molecular weight of 203.20 g/mol, XLogP of 1.26, 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-6-yl)-3-oxopropanenitrile is sourced from PubChem (CID 43802548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).