2-[2-(cyclohexen-1-yl)ethyl]isoindole-1,3-dione

C16H17NO2 — CID 572777

IUPAC2-[2-(cyclohexen-1-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC1=CCCCC1
InChIInChI=1S/C16H17NO2/c18-15-13-8-4-5-9-14(13)16(19)17(15)11-10-12-6-2-1-3-7-12/h4-6,8-9H,1-3,7,10-11H2
InChIKeyGPPXCYYTHICROM-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.17
Rot. Bonds3

About 2-[2-(cyclohexen-1-yl)ethyl]isoindole-1,3-dione

2-[2-(cyclohexen-1-yl)ethyl]isoindole-1,3-dione (PubChem CID 572777) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethyl]isoindole-1,3-dione
PubChem CID572777
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name2-[2-(cyclohexen-1-yl)ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC1=CCCCC1
InChIInChI=1S/C16H17NO2/c18-15-13-8-4-5-9-14(13)16(19)17(15)11-10-12-6-2-1-3-7-12/h4-6,8-9H,1-3,7,10-11H2
InChIKeyGPPXCYYTHICROM-UHFFFAOYSA-N
XLogP3.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Phosmet
CID 12901
Thalidomide
CID 5426
Folpet
CID 8607
2-(Cyclohexylthio)-1H-isoindole-1,3(2H)-dione
CID 28777
Phthalimide
CID 6809
N-Methylphthalimide
CID 11074
N-Hydroxyphthalimide
CID 10665
(S)-Thalidomide
CID 92142
3-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-2,6-piperidinedione
CID 91585
Phthalimidine
CID 10199
Phosmet oxon
CID 77323
2-Methyl-N,N-diethylbenzamide
CID 75945

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethyl]isoindole-1,3-dione (CID 572777) is 2-[2-(cyclohexen-1-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCC1=CCCCC1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethyl]isoindole-1,3-dione?
The InChIKey is GPPXCYYTHICROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c18-15-13-8-4-5-9-14(13)16(19)17(15)11-10-12-6-2-1-3-7-12/h4-6,8-9H,1-3,7,10-11H2.
What are the key properties of 2-[2-(cyclohexen-1-yl)ethyl]isoindole-1,3-dione?
2-[2-(cyclohexen-1-yl)ethyl]isoindole-1,3-dione has a molecular weight of 255.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 572777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).