2-cyclohex-3-en-1-ylisoindole-1,3-dione

C14H13NO2 — CID 67304537

IUPAC2-cyclohex-3-en-1-ylisoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1CC=CCC1
InChIInChI=1S/C14H13NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h1-2,4-5,8-10H,3,6-7H2
InChIKeyZIKDETHPMRZUKO-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.39
Rot. Bonds1

About 2-cyclohex-3-en-1-ylisoindole-1,3-dione

2-cyclohex-3-en-1-ylisoindole-1,3-dione (PubChem CID 67304537) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-cyclohex-3-en-1-ylisoindole-1,3-dione.

Molecular Properties

Compound Name2-cyclohex-3-en-1-ylisoindole-1,3-dione
PubChem CID67304537
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name2-cyclohex-3-en-1-ylisoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1CC=CCC1
InChIInChI=1S/C14H13NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h1-2,4-5,8-10H,3,6-7H2
InChIKeyZIKDETHPMRZUKO-UHFFFAOYSA-N
XLogP2.39
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-3-en-1-ylisoindole-1,3-dione?
The IUPAC name of 2-cyclohex-3-en-1-ylisoindole-1,3-dione (CID 67304537) is 2-cyclohex-3-en-1-ylisoindole-1,3-dione.
What is the SMILES notation for 2-cyclohex-3-en-1-ylisoindole-1,3-dione?
The canonical SMILES for 2-cyclohex-3-en-1-ylisoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1CC=CCC1.
What is the InChIKey of 2-cyclohex-3-en-1-ylisoindole-1,3-dione?
The InChIKey is ZIKDETHPMRZUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h1-2,4-5,8-10H,3,6-7H2.
What are the key properties of 2-cyclohex-3-en-1-ylisoindole-1,3-dione?
2-cyclohex-3-en-1-ylisoindole-1,3-dione has a molecular weight of 227.26 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-3-en-1-ylisoindole-1,3-dione is sourced from PubChem (CID 67304537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).