2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione

C14H19NO3 — CID 597720

IUPAC2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
SMILESO=C1CCC2C(=O)N(C3CCCCC3)C(=O)C2C1
InChIInChI=1S/C14H19NO3/c16-10-6-7-11-12(8-10)14(18)15(13(11)17)9-4-2-1-3-5-9/h9,11-12H,1-8H2
InChIKeyIJDQMMRUGPTJRM-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.67
Rot. Bonds1

About 2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione

2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione (PubChem CID 597720) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione.

Molecular Properties

Compound Name2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
PubChem CID597720
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
SMILESO=C1CCC2C(=O)N(C3CCCCC3)C(=O)C2C1
InChIInChI=1S/C14H19NO3/c16-10-6-7-11-12(8-10)14(18)15(13(11)17)9-4-2-1-3-5-9/h9,11-12H,1-8H2
InChIKeyIJDQMMRUGPTJRM-UHFFFAOYSA-N
XLogP1.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
The IUPAC name of 2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione (CID 597720) is 2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione.
What is the SMILES notation for 2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
The canonical SMILES for 2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione is O=C1CCC2C(=O)N(C3CCCCC3)C(=O)C2C1.
What is the InChIKey of 2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
The InChIKey is IJDQMMRUGPTJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c16-10-6-7-11-12(8-10)14(18)15(13(11)17)9-4-2-1-3-5-9/h9,11-12H,1-8H2.
What are the key properties of 2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione has a molecular weight of 249.31 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione is sourced from PubChem (CID 597720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).