2-[(2Z)-9-azabicyclo[6.1.0]non-2-en-9-yl]isoindole-1,3-dione

C16H16N2O2 — CID 102031881

IUPAC2-[(2Z)-9-azabicyclo[6.1.0]non-2-en-9-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1N1C2/C=C\CCCCC21
InChIInChI=1S/C16H16N2O2/c19-15-11-7-5-6-8-12(11)16(20)18(15)17-13-9-3-1-2-4-10-14(13)17/h3,5-9,13-14H,1-2,4,10H2/b9-3-
InChIKeyWSJCTOXUGYTPJM-OQFOIZHKSA-N
MW268.32 g/mol
LogP2.38
Rot. Bonds1

About 2-[(2Z)-9-azabicyclo[6.1.0]non-2-en-9-yl]isoindole-1,3-dione

2-[(2Z)-9-azabicyclo[6.1.0]non-2-en-9-yl]isoindole-1,3-dione (PubChem CID 102031881) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[(2Z)-9-azabicyclo[6.1.0]non-2-en-9-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2Z)-9-azabicyclo[6.1.0]non-2-en-9-yl]isoindole-1,3-dione
PubChem CID102031881
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name2-[(2Z)-9-azabicyclo[6.1.0]non-2-en-9-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1N1C2/C=C\CCCCC21
InChIInChI=1S/C16H16N2O2/c19-15-11-7-5-6-8-12(11)16(20)18(15)17-13-9-3-1-2-4-10-14(13)17/h3,5-9,13-14H,1-2,4,10H2/b9-3-
InChIKeyWSJCTOXUGYTPJM-OQFOIZHKSA-N
XLogP2.38
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-cyclohept-2-en-1-yl]isoindole-1,3-dione
CID 70982058
2-[2-(1,3-dioxoisoindol-2-yl)cyclohexyl]isoindole-1,3-dione
CID 2911337
2-(3-azatricyclo[3.2.1.02,4]octan-3-yl)isoindole-1,3-dione
CID 86135324
2-cyclodecylisoindole-1,3-dione
CID 123786237
2-[(1R)-2-phenylcyclopentyl]isoindole-1,3-dione
CID 142191199
2-[(1R,2R,6S)-2-bicyclo[4.1.0]heptanyl]isoindole-1,3-dione
CID 102049318
2-cyclohexylsulfanylisoindole-1,3-dione;sulfane
CID 88930002
(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-cyclohex-3-en-1-ylisoindole-1,3-dione
CID 67304537
6-cyclohex-2-en-1-yl-7,8-dihydro-6H-benzo[7]annulene-5,9-dione
CID 91409282
2-[(2,6-dimethylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 19133035
CID 58635188
CID 58635188

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-9-azabicyclo[6.1.0]non-2-en-9-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2Z)-9-azabicyclo[6.1.0]non-2-en-9-yl]isoindole-1,3-dione (CID 102031881) is 2-[(2Z)-9-azabicyclo[6.1.0]non-2-en-9-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2Z)-9-azabicyclo[6.1.0]non-2-en-9-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2Z)-9-azabicyclo[6.1.0]non-2-en-9-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1N1C2/C=C\CCCCC21.
What is the InChIKey of 2-[(2Z)-9-azabicyclo[6.1.0]non-2-en-9-yl]isoindole-1,3-dione?
The InChIKey is WSJCTOXUGYTPJM-OQFOIZHKSA-N. The full InChI is InChI=1S/C16H16N2O2/c19-15-11-7-5-6-8-12(11)16(20)18(15)17-13-9-3-1-2-4-10-14(13)17/h3,5-9,13-14H,1-2,4,10H2/b9-3-.
What are the key properties of 2-[(2Z)-9-azabicyclo[6.1.0]non-2-en-9-yl]isoindole-1,3-dione?
2-[(2Z)-9-azabicyclo[6.1.0]non-2-en-9-yl]isoindole-1,3-dione has a molecular weight of 268.32 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-9-azabicyclo[6.1.0]non-2-en-9-yl]isoindole-1,3-dione is sourced from PubChem (CID 102031881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).