7a-(3-hydroxypropyl)-4,5-dihydro-3aH-isoindole-1,3-dione

C11H15NO3 — CID 141055001

IUPAC7a-(3-hydroxypropyl)-4,5-dihydro-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(CCCO)C=CCCC12
InChIInChI=1S/C11H15NO3/c13-7-3-6-11-5-2-1-4-8(11)9(14)12-10(11)15/h2,5,8,13H,1,3-4,6-7H2,(H,12,14,15)
InChIKeyNXOCCZUXUMULIM-UHFFFAOYSA-N
MW209.24 g/mol
LogP0.37
Rot. Bonds3

About 7a-(3-hydroxypropyl)-4,5-dihydro-3aH-isoindole-1,3-dione

7a-(3-hydroxypropyl)-4,5-dihydro-3aH-isoindole-1,3-dione (PubChem CID 141055001) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 7a-(3-hydroxypropyl)-4,5-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-(3-hydroxypropyl)-4,5-dihydro-3aH-isoindole-1,3-dione
PubChem CID141055001
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name7a-(3-hydroxypropyl)-4,5-dihydro-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(CCCO)C=CCCC12
InChIInChI=1S/C11H15NO3/c13-7-3-6-11-5-2-1-4-8(11)9(14)12-10(11)15/h2,5,8,13H,1,3-4,6-7H2,(H,12,14,15)
InChIKeyNXOCCZUXUMULIM-UHFFFAOYSA-N
XLogP0.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.37
H-Bond Donors ≤ 52
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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Related Compounds

(3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10899845
7-(Hydroxymethyl)-4,5-dimethyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 313858
(3aS,4R,7aS)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 5325739
7a-(2-hydroxyethyl)-4,5-dihydro-3aH-isoindole-1,3-dione
CID 17802164
1-(3,3-Dimethyl-5-hydroxypentyl)phthalimide
CID 21190285
2-(2-Hydroxyethyl)phthalimide
CID 22113084
7a-(4-hydroxycyclohexyl)-3aH-isoindole-1,3-dione
CID 22611596
7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione;7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione
CID 67646685
7a-(3-hydroxypropyl)-3aH-isoindole-1,3-dione
CID 67646686
7a-(4-hydroxybutyl)-3aH-isoindole-1,3-dione
CID 67646687
4-(2-Hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 69632058
7a-(oxiran-2-ylmethyl)-4,5-dihydro-3aH-isoindole-1,3-dione
CID 91389609

Frequently Asked Questions

What is the IUPAC name of 7a-(3-hydroxypropyl)-4,5-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-(3-hydroxypropyl)-4,5-dihydro-3aH-isoindole-1,3-dione (CID 141055001) is 7a-(3-hydroxypropyl)-4,5-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-(3-hydroxypropyl)-4,5-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-(3-hydroxypropyl)-4,5-dihydro-3aH-isoindole-1,3-dione is O=C1NC(=O)C2(CCCO)C=CCCC12.
What is the InChIKey of 7a-(3-hydroxypropyl)-4,5-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is NXOCCZUXUMULIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c13-7-3-6-11-5-2-1-4-8(11)9(14)12-10(11)15/h2,5,8,13H,1,3-4,6-7H2,(H,12,14,15).
What are the key properties of 7a-(3-hydroxypropyl)-4,5-dihydro-3aH-isoindole-1,3-dione?
7a-(3-hydroxypropyl)-4,5-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 209.24 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(3-hydroxypropyl)-4,5-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 141055001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).