2-(2-hydroxycyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C14H21NO3 — CID 60714640

IUPAC2-(2-hydroxycyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1C1CCCCC1O
InChIInChI=1S/C14H21NO3/c16-12-8-4-3-7-11(12)15-13(17)9-5-1-2-6-10(9)14(15)18/h9-12,16H,1-8H2
InChIKeyFZXFABAQPIQGHC-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.47
Rot. Bonds1

About 2-(2-hydroxycyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(2-hydroxycyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 60714640) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(2-hydroxycyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxycyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID60714640
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(2-hydroxycyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1C1CCCCC1O
InChIInChI=1S/C14H21NO3/c16-12-8-4-3-7-11(12)15-13(17)9-5-1-2-6-10(9)14(15)18/h9-12,16H,1-8H2
InChIKeyFZXFABAQPIQGHC-UHFFFAOYSA-N
XLogP1.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.47
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-(2-hydroxycyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(2-hydroxycyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 60714640) is 2-(2-hydroxycyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2-hydroxycyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2-hydroxycyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1C1CCCCC1O.
What is the InChIKey of 2-(2-hydroxycyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is FZXFABAQPIQGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c16-12-8-4-3-7-11(12)15-13(17)9-5-1-2-6-10(9)14(15)18/h9-12,16H,1-8H2.
What are the key properties of 2-(2-hydroxycyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(2-hydroxycyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 251.33 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxycyclohexyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 60714640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).