2-(4-hydroxycyclohexyl)-4,5-dihydroisoindole-1,3-dione

C14H17NO3 — CID 144727312

IUPAC2-(4-hydroxycyclohexyl)-4,5-dihydroisoindole-1,3-dione
SMILESO=C1C2=C(CCC=C2)C(=O)N1C1CCC(O)CC1
InChIInChI=1S/C14H17NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1,3,9-10,16H,2,4-8H2
InChIKeyKOARHGRFXBXACM-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.31
Rot. Bonds1

About 2-(4-hydroxycyclohexyl)-4,5-dihydroisoindole-1,3-dione

2-(4-hydroxycyclohexyl)-4,5-dihydroisoindole-1,3-dione (PubChem CID 144727312) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(4-hydroxycyclohexyl)-4,5-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-hydroxycyclohexyl)-4,5-dihydroisoindole-1,3-dione
PubChem CID144727312
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-(4-hydroxycyclohexyl)-4,5-dihydroisoindole-1,3-dione
SMILESO=C1C2=C(CCC=C2)C(=O)N1C1CCC(O)CC1
InChIInChI=1S/C14H17NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1,3,9-10,16H,2,4-8H2
InChIKeyKOARHGRFXBXACM-UHFFFAOYSA-N
XLogP1.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
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-(4-hydroxycyclohexyl)-4,5-dihydroisoindole-1,3-dione?
The IUPAC name of 2-(4-hydroxycyclohexyl)-4,5-dihydroisoindole-1,3-dione (CID 144727312) is 2-(4-hydroxycyclohexyl)-4,5-dihydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-hydroxycyclohexyl)-4,5-dihydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-hydroxycyclohexyl)-4,5-dihydroisoindole-1,3-dione is O=C1C2=C(CCC=C2)C(=O)N1C1CCC(O)CC1.
What is the InChIKey of 2-(4-hydroxycyclohexyl)-4,5-dihydroisoindole-1,3-dione?
The InChIKey is KOARHGRFXBXACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-10-7-5-9(6-8-10)15-13(17)11-3-1-2-4-12(11)14(15)18/h1,3,9-10,16H,2,4-8H2.
What are the key properties of 2-(4-hydroxycyclohexyl)-4,5-dihydroisoindole-1,3-dione?
2-(4-hydroxycyclohexyl)-4,5-dihydroisoindole-1,3-dione has a molecular weight of 247.29 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxycyclohexyl)-4,5-dihydroisoindole-1,3-dione is sourced from PubChem (CID 144727312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).