4-[(1,3-dioxoisoindol-2-yl)methyl]benzene-1,2-dicarbonitrile

C17H9N3O2 — CID 139068379

IUPAC4-[(1,3-dioxoisoindol-2-yl)methyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C#N
InChIInChI=1S/C17H9N3O2/c18-8-12-6-5-11(7-13(12)9-19)10-20-16(21)14-3-1-2-4-15(14)17(20)22/h1-7H,10H2
InChIKeyYUGQBPFXGUAVHT-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.23
Rot. Bonds2

About 4-[(1,3-dioxoisoindol-2-yl)methyl]benzene-1,2-dicarbonitrile

4-[(1,3-dioxoisoindol-2-yl)methyl]benzene-1,2-dicarbonitrile (PubChem CID 139068379) has the molecular formula C17H9N3O2 and a molecular weight of 287.28 g/mol. Its IUPAC name is 4-[(1,3-dioxoisoindol-2-yl)methyl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(1,3-dioxoisoindol-2-yl)methyl]benzene-1,2-dicarbonitrile
PubChem CID139068379
Molecular FormulaC17H9N3O2
Molecular Weight287.28 g/mol
Exact Mass287.07
IUPAC Name4-[(1,3-dioxoisoindol-2-yl)methyl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C#N
InChIInChI=1S/C17H9N3O2/c18-8-12-6-5-11(7-13(12)9-19)10-20-16(21)14-3-1-2-4-15(14)17(20)22/h1-7H,10H2
InChIKeyYUGQBPFXGUAVHT-UHFFFAOYSA-N
XLogP2.23
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]benzene-1,2-dicarbonitrile (CID 139068379) is 4-[(1,3-dioxoisoindol-2-yl)methyl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(1,3-dioxoisoindol-2-yl)methyl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(1,3-dioxoisoindol-2-yl)methyl]benzene-1,2-dicarbonitrile is N#Cc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C#N.
What is the InChIKey of 4-[(1,3-dioxoisoindol-2-yl)methyl]benzene-1,2-dicarbonitrile?
The InChIKey is YUGQBPFXGUAVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N3O2/c18-8-12-6-5-11(7-13(12)9-19)10-20-16(21)14-3-1-2-4-15(14)17(20)22/h1-7H,10H2.
What are the key properties of 4-[(1,3-dioxoisoindol-2-yl)methyl]benzene-1,2-dicarbonitrile?
4-[(1,3-dioxoisoindol-2-yl)methyl]benzene-1,2-dicarbonitrile has a molecular weight of 287.28 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dioxoisoindol-2-yl)methyl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 139068379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).