2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-5-carboxylic acid

C15H11F3N2O5 — CID 167342426

IUPAC2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-5-carboxylic acid
SMILESO=C1CCC(N2Cc3cc(C(=O)O)cc(C(F)(F)F)c3C2=O)C(=O)N1
InChIInChI=1S/C15H11F3N2O5/c16-15(17,18)8-4-6(14(24)25)3-7-5-20(13(23)11(7)8)9-1-2-10(21)19-12(9)22/h3-4,9H,1-2,5H2,(H,24,25)(H,19,21,22)
InChIKeyVGTWMTWAANSTMK-UHFFFAOYSA-N
MW356.26 g/mol
LogP1.16
Rot. Bonds2

About 2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-5-carboxylic acid

2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-5-carboxylic acid (PubChem CID 167342426) has the molecular formula C15H11F3N2O5 and a molecular weight of 356.26 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-5-carboxylic acid
PubChem CID167342426
Molecular FormulaC15H11F3N2O5
Molecular Weight356.26 g/mol
Exact Mass356.06
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-5-carboxylic acid
SMILESO=C1CCC(N2Cc3cc(C(=O)O)cc(C(F)(F)F)c3C2=O)C(=O)N1
InChIInChI=1S/C15H11F3N2O5/c16-15(17,18)8-4-6(14(24)25)3-7-5-20(13(23)11(7)8)9-1-2-10(21)19-12(9)22/h3-4,9H,1-2,5H2,(H,24,25)(H,19,21,22)
InChIKeyVGTWMTWAANSTMK-UHFFFAOYSA-N
XLogP1.16
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindole-5-carboxylic acid
CID 167342551
3-[4-bromo-3-oxo-5-(trifluoromethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167342479
2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-4-carboxamide
CID 167342255
2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindole-5-carboxylic acid
CID 167342511
3-(4-bromo-6-cyclopropyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342291
5-bromo-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-4-carboxamide
CID 167342093
2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindole-5-carboxylic acid
CID 167342404
3-(5-bromo-4-cyclopropyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342219
(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]piperidine-2-carboxylic acid
CID 166426031
3-(4-fluoro-3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-2-yl)piperidine-2,6-dione
CID 164920128
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid
CID 139147305
3-(10-fluoro-1-oxo-3,5,6,7,8,9-hexahydropyrrolo[3,4-h][2]benzazepin-2-yl)piperidine-2,6-dione
CID 164920052

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-5-carboxylic acid?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-5-carboxylic acid (CID 167342426) is 2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-5-carboxylic acid?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-5-carboxylic acid is O=C1CCC(N2Cc3cc(C(=O)O)cc(C(F)(F)F)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-5-carboxylic acid?
The InChIKey is VGTWMTWAANSTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O5/c16-15(17,18)8-4-6(14(24)25)3-7-5-20(13(23)11(7)8)9-1-2-10(21)19-12(9)22/h3-4,9H,1-2,5H2,(H,24,25)(H,19,21,22).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-5-carboxylic acid?
2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-5-carboxylic acid has a molecular weight of 356.26 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-5-carboxylic acid is sourced from PubChem (CID 167342426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).