2-(3-azatricyclo[3.2.1.02,4]octan-3-yl)isoindole-1,3-dione

C15H14N2O2 — CID 86135324

IUPAC2-(3-azatricyclo[3.2.1.02,4]octan-3-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1N1C2C3CCC(C3)C21
InChIInChI=1S/C15H14N2O2/c18-14-10-3-1-2-4-11(10)15(19)17(14)16-12-8-5-6-9(7-8)13(12)16/h1-4,8-9,12-13H,5-7H2
InChIKeyHSCBTCGOLGHOMO-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.68
Rot. Bonds1

About 2-(3-azatricyclo[3.2.1.02,4]octan-3-yl)isoindole-1,3-dione

2-(3-azatricyclo[3.2.1.02,4]octan-3-yl)isoindole-1,3-dione (PubChem CID 86135324) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-(3-azatricyclo[3.2.1.02,4]octan-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-azatricyclo[3.2.1.02,4]octan-3-yl)isoindole-1,3-dione
PubChem CID86135324
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name2-(3-azatricyclo[3.2.1.02,4]octan-3-yl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1N1C2C3CCC(C3)C21
InChIInChI=1S/C15H14N2O2/c18-14-10-3-1-2-4-11(10)15(19)17(14)16-12-8-5-6-9(7-8)13(12)16/h1-4,8-9,12-13H,5-7H2
InChIKeyHSCBTCGOLGHOMO-UHFFFAOYSA-N
XLogP1.68
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
CID 11906128
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
CID 1296952
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
2-[(1R,2R,6S)-2-bicyclo[4.1.0]heptanyl]isoindole-1,3-dione
CID 102049318
2-[(2Z)-9-azabicyclo[6.1.0]non-2-en-9-yl]isoindole-1,3-dione
CID 102031881
2-[(1S,3S,4R,6R,8S)-4-tricyclo[4.3.1.03,8]decanyl]isoindole-1,3-dione
CID 57333815
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione
CID 18645244
2-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)isoindole-1,3-dione
CID 175743610
2-[(1R,2R,3R,5R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione
CID 134465551
(1S,2S,6S,7S)-4-(1,3-dioxoisoindol-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18389799
2-(5-nitroso-2-adamantyl)isoindole-1,3-dione
CID 89115854
2-methyl-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one
CID 121006099

Frequently Asked Questions

What is the IUPAC name of 2-(3-azatricyclo[3.2.1.02,4]octan-3-yl)isoindole-1,3-dione?
The IUPAC name of 2-(3-azatricyclo[3.2.1.02,4]octan-3-yl)isoindole-1,3-dione (CID 86135324) is 2-(3-azatricyclo[3.2.1.02,4]octan-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3-azatricyclo[3.2.1.02,4]octan-3-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(3-azatricyclo[3.2.1.02,4]octan-3-yl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1N1C2C3CCC(C3)C21.
What is the InChIKey of 2-(3-azatricyclo[3.2.1.02,4]octan-3-yl)isoindole-1,3-dione?
The InChIKey is HSCBTCGOLGHOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c18-14-10-3-1-2-4-11(10)15(19)17(14)16-12-8-5-6-9(7-8)13(12)16/h1-4,8-9,12-13H,5-7H2.
What are the key properties of 2-(3-azatricyclo[3.2.1.02,4]octan-3-yl)isoindole-1,3-dione?
2-(3-azatricyclo[3.2.1.02,4]octan-3-yl)isoindole-1,3-dione has a molecular weight of 254.29 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azatricyclo[3.2.1.02,4]octan-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 86135324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).