2-[(1R,2R,6S)-2-bicyclo[4.1.0]heptanyl]isoindole-1,3-dione

C15H15NO2 — CID 102049318

IUPAC2-[(1R,2R,6S)-2-bicyclo[4.1.0]heptanyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@@H]1CCC[C@H]2C[C@H]21
InChIInChI=1S/C15H15NO2/c17-14-10-5-1-2-6-11(10)15(18)16(14)13-7-3-4-9-8-12(9)13/h1-2,5-6,9,12-13H,3-4,7-8H2/t9-,12+,13+/m0/s1
InChIKeyCENZESSJTQAWMY-ZWKOPEQDSA-N
MW241.29 g/mol
LogP2.47
Rot. Bonds1

About 2-[(1R,2R,6S)-2-bicyclo[4.1.0]heptanyl]isoindole-1,3-dione

2-[(1R,2R,6S)-2-bicyclo[4.1.0]heptanyl]isoindole-1,3-dione (PubChem CID 102049318) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[(1R,2R,6S)-2-bicyclo[4.1.0]heptanyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R,2R,6S)-2-bicyclo[4.1.0]heptanyl]isoindole-1,3-dione
PubChem CID102049318
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name2-[(1R,2R,6S)-2-bicyclo[4.1.0]heptanyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1[C@@H]1CCC[C@H]2C[C@H]21
InChIInChI=1S/C15H15NO2/c17-14-10-5-1-2-6-11(10)15(18)16(14)13-7-3-4-9-8-12(9)13/h1-2,5-6,9,12-13H,3-4,7-8H2/t9-,12+,13+/m0/s1
InChIKeyCENZESSJTQAWMY-ZWKOPEQDSA-N
XLogP2.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
2-[(1R,2R,3R,5R)-2-hydroxy-3-bicyclo[3.1.0]hexanyl]isoindole-1,3-dione
CID 134465551
2-[(1S,3S,4R,6R,8S)-4-tricyclo[4.3.1.03,8]decanyl]isoindole-1,3-dione
CID 57333815
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
CID 1296952
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]isoindole-1,3-dione
CID 11906128
2-[(1R)-2-phenylcyclopentyl]isoindole-1,3-dione
CID 142191199
2-cyclodecylisoindole-1,3-dione
CID 123786237
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)-cyclohept-2-en-1-yl]isoindole-1,3-dione
CID 70982058
2-(3-azatricyclo[3.2.1.02,4]octan-3-yl)isoindole-1,3-dione
CID 86135324
2-(1-cyclobutyl-5-hydroxy-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153053121

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,6S)-2-bicyclo[4.1.0]heptanyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1R,2R,6S)-2-bicyclo[4.1.0]heptanyl]isoindole-1,3-dione (CID 102049318) is 2-[(1R,2R,6S)-2-bicyclo[4.1.0]heptanyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1R,2R,6S)-2-bicyclo[4.1.0]heptanyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1R,2R,6S)-2-bicyclo[4.1.0]heptanyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1[C@@H]1CCC[C@H]2C[C@H]21.
What is the InChIKey of 2-[(1R,2R,6S)-2-bicyclo[4.1.0]heptanyl]isoindole-1,3-dione?
The InChIKey is CENZESSJTQAWMY-ZWKOPEQDSA-N. The full InChI is InChI=1S/C15H15NO2/c17-14-10-5-1-2-6-11(10)15(18)16(14)13-7-3-4-9-8-12(9)13/h1-2,5-6,9,12-13H,3-4,7-8H2/t9-,12+,13+/m0/s1.
What are the key properties of 2-[(1R,2R,6S)-2-bicyclo[4.1.0]heptanyl]isoindole-1,3-dione?
2-[(1R,2R,6S)-2-bicyclo[4.1.0]heptanyl]isoindole-1,3-dione has a molecular weight of 241.29 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,6S)-2-bicyclo[4.1.0]heptanyl]isoindole-1,3-dione is sourced from PubChem (CID 102049318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).