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

C13H17NO3 — CID 63296458

IUPAC2-(2-cyclopropyl-2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CC(O)C1CC1
InChIInChI=1S/C13H17NO3/c15-11(8-5-6-8)7-14-12(16)9-3-1-2-4-10(9)13(14)17/h1-2,8-11,15H,3-7H2
InChIKeyAFXQUQGUOXXPTL-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.71
Rot. Bonds3

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

2-(2-cyclopropyl-2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 63296458) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-(2-cyclopropyl-2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-cyclopropyl-2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID63296458
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-(2-cyclopropyl-2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CC(O)C1CC1
InChIInChI=1S/C13H17NO3/c15-11(8-5-6-8)7-14-12(16)9-3-1-2-4-10(9)13(14)17/h1-2,8-11,15H,3-7H2
InChIKeyAFXQUQGUOXXPTL-UHFFFAOYSA-N
XLogP0.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.71
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-(2-cyclopropyl-2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(2-cyclopropyl-2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 63296458) is 2-(2-cyclopropyl-2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2-cyclopropyl-2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2-cyclopropyl-2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1CC(O)C1CC1.
What is the InChIKey of 2-(2-cyclopropyl-2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is AFXQUQGUOXXPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-11(8-5-6-8)7-14-12(16)9-3-1-2-4-10(9)13(14)17/h1-2,8-11,15H,3-7H2.
What are the key properties of 2-(2-cyclopropyl-2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(2-cyclopropyl-2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 235.28 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-2-hydroxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 63296458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).