2-(2,6-dioxopiperidin-3-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindole-4-carbonitrile

C15H10F3N3O4 — CID 167342394

IUPAC2-(2,6-dioxopiperidin-3-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindole-4-carbonitrile
SMILESN#Cc1ccc(OC(F)(F)F)c2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C15H10F3N3O4/c16-15(17,18)25-10-3-1-7(5-19)12-8(10)6-21(14(12)24)9-2-4-11(22)20-13(9)23/h1,3,9H,2,4,6H2,(H,20,22,23)
InChIKeyZTXBOJYBPZCUBS-UHFFFAOYSA-N
MW353.26 g/mol
LogP1.22
Rot. Bonds2

About 2-(2,6-dioxopiperidin-3-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindole-4-carbonitrile

2-(2,6-dioxopiperidin-3-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindole-4-carbonitrile (PubChem CID 167342394) has the molecular formula C15H10F3N3O4 and a molecular weight of 353.26 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindole-4-carbonitrile.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindole-4-carbonitrile
PubChem CID167342394
Molecular FormulaC15H10F3N3O4
Molecular Weight353.26 g/mol
Exact Mass353.06
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindole-4-carbonitrile
SMILESN#Cc1ccc(OC(F)(F)F)c2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C15H10F3N3O4/c16-15(17,18)25-10-3-1-7(5-19)12-8(10)6-21(14(12)24)9-2-4-11(22)20-13(9)23/h1,3,9H,2,4,6H2,(H,20,22,23)
InChIKeyZTXBOJYBPZCUBS-UHFFFAOYSA-N
XLogP1.22
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindole-5-carbonitrile
CID 167342308
4-chloro-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonitrile
CID 167342017
3-(4-chloro-7-methoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342046
2-(2,6-dioxopiperidin-3-yl)-4-(methylamino)-1-oxo-3H-isoindole-5-carbonitrile
CID 172602391
3-(4-chloro-7-ethoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342126
3-(4-fluoro-7-iodo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 134348219
3-[5-fluoro-3-oxo-7-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309599
2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-4-carboxamide
CID 167342255
2-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]methyl]-4-fluorobenzonitrile
CID 169310560
3-(4,5-dimethoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342225
2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-5-carboxylic acid
CID 167342426
3-[4-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167342479

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindole-4-carbonitrile?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindole-4-carbonitrile (CID 167342394) is 2-(2,6-dioxopiperidin-3-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindole-4-carbonitrile.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindole-4-carbonitrile?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindole-4-carbonitrile is N#Cc1ccc(OC(F)(F)F)c2c1C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindole-4-carbonitrile?
The InChIKey is ZTXBOJYBPZCUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O4/c16-15(17,18)25-10-3-1-7(5-19)12-8(10)6-21(14(12)24)9-2-4-11(22)20-13(9)23/h1,3,9H,2,4,6H2,(H,20,22,23).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindole-4-carbonitrile?
2-(2,6-dioxopiperidin-3-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindole-4-carbonitrile has a molecular weight of 353.26 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-3-oxo-7-(trifluoromethoxy)-1H-isoindole-4-carbonitrile is sourced from PubChem (CID 167342394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).