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

C11H17NO3 — CID 139838732

IUPAC2-(2-hydroxyethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(CCO)C(=O)C2C1
InChIInChI=1S/C11H17NO3/c1-7-2-3-8-9(6-7)11(15)12(4-5-13)10(8)14/h7-9,13H,2-6H2,1H3
InChIKeyPFNAFBKOFKNBFX-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.40
Rot. Bonds2

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

2-(2-hydroxyethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 139838732) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID139838732
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-(2-hydroxyethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCC2C(=O)N(CCO)C(=O)C2C1
InChIInChI=1S/C11H17NO3/c1-7-2-3-8-9(6-7)11(15)12(4-5-13)10(8)14/h7-9,13H,2-6H2,1H3
InChIKeyPFNAFBKOFKNBFX-UHFFFAOYSA-N
XLogP0.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.40
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-hydroxyethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(2-hydroxyethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 139838732) is 2-(2-hydroxyethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2-hydroxyethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2-hydroxyethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCC2C(=O)N(CCO)C(=O)C2C1.
What is the InChIKey of 2-(2-hydroxyethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is PFNAFBKOFKNBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-7-2-3-8-9(6-7)11(15)12(4-5-13)10(8)14/h7-9,13H,2-6H2,1H3.
What are the key properties of 2-(2-hydroxyethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(2-hydroxyethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 211.26 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 139838732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).