7a-(4-hydroxycyclohexyl)-3aH-isoindole-1,3-dione

C14H17NO3 — CID 22611596

IUPAC7a-(4-hydroxycyclohexyl)-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(C3CCC(O)CC3)C=CC=CC12
InChIInChI=1S/C14H17NO3/c16-10-6-4-9(5-7-10)14-8-2-1-3-11(14)12(17)15-13(14)18/h1-3,8-11,16H,4-7H2,(H,15,17,18)
InChIKeyHOKMTNIHJPXYQM-UHFFFAOYSA-N
MW247.29 g/mol
LogP0.92
Rot. Bonds1

About 7a-(4-hydroxycyclohexyl)-3aH-isoindole-1,3-dione

7a-(4-hydroxycyclohexyl)-3aH-isoindole-1,3-dione (PubChem CID 22611596) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 7a-(4-hydroxycyclohexyl)-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-(4-hydroxycyclohexyl)-3aH-isoindole-1,3-dione
PubChem CID22611596
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name7a-(4-hydroxycyclohexyl)-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(C3CCC(O)CC3)C=CC=CC12
InChIInChI=1S/C14H17NO3/c16-10-6-4-9(5-7-10)14-8-2-1-3-11(14)12(17)15-13(14)18/h1-3,8-11,16H,4-7H2,(H,15,17,18)
InChIKeyHOKMTNIHJPXYQM-UHFFFAOYSA-N
XLogP0.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.92
H-Bond Donors ≤ 52
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 7a-(4-hydroxycyclohexyl)-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-(4-hydroxycyclohexyl)-3aH-isoindole-1,3-dione (CID 22611596) is 7a-(4-hydroxycyclohexyl)-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-(4-hydroxycyclohexyl)-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-(4-hydroxycyclohexyl)-3aH-isoindole-1,3-dione is O=C1NC(=O)C2(C3CCC(O)CC3)C=CC=CC12.
What is the InChIKey of 7a-(4-hydroxycyclohexyl)-3aH-isoindole-1,3-dione?
The InChIKey is HOKMTNIHJPXYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c16-10-6-4-9(5-7-10)14-8-2-1-3-11(14)12(17)15-13(14)18/h1-3,8-11,16H,4-7H2,(H,15,17,18).
What are the key properties of 7a-(4-hydroxycyclohexyl)-3aH-isoindole-1,3-dione?
7a-(4-hydroxycyclohexyl)-3aH-isoindole-1,3-dione has a molecular weight of 247.29 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(4-hydroxycyclohexyl)-3aH-isoindole-1,3-dione is sourced from PubChem (CID 22611596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).