9-[(1,3-dioxoisoindol-2-yl)methyl]-2,5-dihydro-1,6-benzodioxocine-8-carbonitrile

C20H14N2O4 — CID 67187918

IUPAC9-[(1,3-dioxoisoindol-2-yl)methyl]-2,5-dihydro-1,6-benzodioxocine-8-carbonitrile
SMILESN#Cc1cc2c(cc1CN1C(=O)c3ccccc3C1=O)OCC=CCO2
InChIInChI=1S/C20H14N2O4/c21-11-13-9-17-18(26-8-4-3-7-25-17)10-14(13)12-22-19(23)15-5-1-2-6-16(15)20(22)24/h1-6,9-10H,7-8,12H2
InChIKeyAGVGPXBZFUAHOW-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.68
Rot. Bonds2

About 9-[(1,3-dioxoisoindol-2-yl)methyl]-2,5-dihydro-1,6-benzodioxocine-8-carbonitrile

9-[(1,3-dioxoisoindol-2-yl)methyl]-2,5-dihydro-1,6-benzodioxocine-8-carbonitrile (PubChem CID 67187918) has the molecular formula C20H14N2O4 and a molecular weight of 346.34 g/mol. Its IUPAC name is 9-[(1,3-dioxoisoindol-2-yl)methyl]-2,5-dihydro-1,6-benzodioxocine-8-carbonitrile.

Molecular Properties

Compound Name9-[(1,3-dioxoisoindol-2-yl)methyl]-2,5-dihydro-1,6-benzodioxocine-8-carbonitrile
PubChem CID67187918
Molecular FormulaC20H14N2O4
Molecular Weight346.34 g/mol
Exact Mass346.10
IUPAC Name9-[(1,3-dioxoisoindol-2-yl)methyl]-2,5-dihydro-1,6-benzodioxocine-8-carbonitrile
SMILESN#Cc1cc2c(cc1CN1C(=O)c3ccccc3C1=O)OCC=CCO2
InChIInChI=1S/C20H14N2O4/c21-11-13-9-17-18(26-8-4-3-7-25-17)10-14(13)12-22-19(23)15-5-1-2-6-16(15)20(22)24/h1-6,9-10H,7-8,12H2
InChIKeyAGVGPXBZFUAHOW-UHFFFAOYSA-N
XLogP2.68
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(1,3-dioxoisoindol-2-yl)methyl]-2,5-dihydro-1,6-benzodioxocine-8-carbonitrile?
The IUPAC name of 9-[(1,3-dioxoisoindol-2-yl)methyl]-2,5-dihydro-1,6-benzodioxocine-8-carbonitrile (CID 67187918) is 9-[(1,3-dioxoisoindol-2-yl)methyl]-2,5-dihydro-1,6-benzodioxocine-8-carbonitrile.
What is the SMILES notation for 9-[(1,3-dioxoisoindol-2-yl)methyl]-2,5-dihydro-1,6-benzodioxocine-8-carbonitrile?
The canonical SMILES for 9-[(1,3-dioxoisoindol-2-yl)methyl]-2,5-dihydro-1,6-benzodioxocine-8-carbonitrile is N#Cc1cc2c(cc1CN1C(=O)c3ccccc3C1=O)OCC=CCO2.
What is the InChIKey of 9-[(1,3-dioxoisoindol-2-yl)methyl]-2,5-dihydro-1,6-benzodioxocine-8-carbonitrile?
The InChIKey is AGVGPXBZFUAHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4/c21-11-13-9-17-18(26-8-4-3-7-25-17)10-14(13)12-22-19(23)15-5-1-2-6-16(15)20(22)24/h1-6,9-10H,7-8,12H2.
What are the key properties of 9-[(1,3-dioxoisoindol-2-yl)methyl]-2,5-dihydro-1,6-benzodioxocine-8-carbonitrile?
9-[(1,3-dioxoisoindol-2-yl)methyl]-2,5-dihydro-1,6-benzodioxocine-8-carbonitrile has a molecular weight of 346.34 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1,3-dioxoisoindol-2-yl)methyl]-2,5-dihydro-1,6-benzodioxocine-8-carbonitrile is sourced from PubChem (CID 67187918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).