3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile

C17H13NO4 — CID 4819139

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile
SMILESN#Cc1cccc(OCC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C17H13NO4/c18-10-12-2-1-3-14(8-12)22-11-15(19)13-4-5-16-17(9-13)21-7-6-20-16/h1-5,8-9H,6-7,11H2
InChIKeyODRHNGLZCDBVCG-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.59
Rot. Bonds4

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile (PubChem CID 4819139) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile
PubChem CID4819139
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile
SMILESN#Cc1cccc(OCC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C17H13NO4/c18-10-12-2-1-3-14(8-12)22-11-15(19)13-4-5-16-17(9-13)21-7-6-20-16/h1-5,8-9H,6-7,11H2
InChIKeyODRHNGLZCDBVCG-UHFFFAOYSA-N
XLogP2.59
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]phenyl]benzonitrile
CID 7670398
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-iodophenoxy)ethanone
CID 7473176
3-[2-(3-bromophenyl)-2-oxoethoxy]benzonitrile
CID 60624033
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853429
2-(3-cyanophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(thiophen-2-ylmethyl)acetamide
CID 9457328
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 9140974
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[3-(2-methoxyethoxymethoxy)phenyl]butane-1,4-dione
CID 56840387
3-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]benzonitrile
CID 7964049
3-[2-oxo-2-(2,4,5-trimethylphenyl)ethoxy]benzonitrile
CID 4819726
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 34377039
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyphenoxy)ethanone
CID 7834366
2-(4-cyanophenoxy)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]acetamide
CID 9316629

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile (CID 4819139) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile is N#Cc1cccc(OCC(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile?
The InChIKey is ODRHNGLZCDBVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c18-10-12-2-1-3-14(8-12)22-11-15(19)13-4-5-16-17(9-13)21-7-6-20-16/h1-5,8-9H,6-7,11H2.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile has a molecular weight of 295.29 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 4819139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).