1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonitrile

C17H14N4O4 — CID 175765867

IUPAC1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonitrile
SMILESN#CC1CN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C17H14N4O4/c18-6-9-7-20(8-9)10-1-2-11-12(5-10)17(25)21(16(11)24)13-3-4-14(22)19-15(13)23/h1-2,5,9,13H,3-4,7-8H2,(H,19,22,23)
InChIKeyOOAOTHAYVQHISJ-UHFFFAOYSA-N
MW338.32 g/mol
LogP0.05
Rot. Bonds2

About 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonitrile

1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonitrile (PubChem CID 175765867) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonitrile
PubChem CID175765867
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonitrile
SMILESN#CC1CN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C17H14N4O4/c18-6-9-7-20(8-9)10-1-2-11-12(5-10)17(25)21(16(11)24)13-3-4-14(22)19-15(13)23/h1-2,5,9,13H,3-4,7-8H2,(H,19,22,23)
InChIKeyOOAOTHAYVQHISJ-UHFFFAOYSA-N
XLogP0.05
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
2-(2,6-dioxopiperidin-3-yl)-5-(3-iodopyrrolidin-1-yl)isoindole-1,3-dione
CID 155177559
2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
CID 134413720
2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione;ethane
CID 156709609
3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]propanal
CID 168740492
2-(2,6-dioxopiperidin-3-yl)-5-(4-methylpiperazin-1-yl)isoindole-1,3-dione;ethane
CID 171786631
(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carboxylic acid
CID 134413856
(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidine-3-carbaldehyde
CID 146485017
2-(2,6-dioxopiperidin-3-yl)-5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]isoindole-1,3-dione
CID 146485030
5-[4-[1-(4-aminophenyl)azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166143316
2-(2,6-dioxopiperidin-3-yl)-5-[4-(4-ethynylcyclohexyl)piperazin-1-yl]isoindole-1,3-dione
CID 167459794
2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]azetidin-1-yl]isoindole-1,3-dione
CID 156709683

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonitrile?
The IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonitrile (CID 175765867) is 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonitrile is N#CC1CN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonitrile?
The InChIKey is OOAOTHAYVQHISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c18-6-9-7-20(8-9)10-1-2-11-12(5-10)17(25)21(16(11)24)13-3-4-14(22)19-15(13)23/h1-2,5,9,13H,3-4,7-8H2,(H,19,22,23).
What are the key properties of 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonitrile?
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonitrile has a molecular weight of 338.32 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonitrile is sourced from PubChem (CID 175765867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).