2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H19NO3 — CID 61208490

IUPAC2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1C1CCC(O)CC1
InChIInChI=1S/C14H19NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-2,9-12,16H,3-8H2
InChIKeyATOXRUWPOOTMMW-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.24
Rot. Bonds1

About 2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 61208490) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID61208490
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1C1CCC(O)CC1
InChIInChI=1S/C14H19NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-2,9-12,16H,3-8H2
InChIKeyATOXRUWPOOTMMW-UHFFFAOYSA-N
XLogP1.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 61208490) is 2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1C1CCC(O)CC1.
What is the InChIKey of 2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ATOXRUWPOOTMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1-2,9-12,16H,3-8H2.
What are the key properties of 2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 249.31 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxycyclohexyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 61208490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).