7a-(2-hydroxyethyl)-3aH-isoindole-1,3-dione

C10H11NO3 — CID 22113084

IUPAC7a-(2-hydroxyethyl)-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(CCO)C=CC=CC12
InChIInChI=1S/C10H11NO3/c12-6-5-10-4-2-1-3-7(10)8(13)11-9(10)14/h1-4,7,12H,5-6H2,(H,11,13,14)
InChIKeyAARCBLCTHLVTTE-UHFFFAOYSA-N
MW193.20 g/mol
LogP-0.25
Rot. Bonds2

About 7a-(2-hydroxyethyl)-3aH-isoindole-1,3-dione

7a-(2-hydroxyethyl)-3aH-isoindole-1,3-dione (PubChem CID 22113084) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is 7a-(2-hydroxyethyl)-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name7a-(2-hydroxyethyl)-3aH-isoindole-1,3-dione
PubChem CID22113084
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name7a-(2-hydroxyethyl)-3aH-isoindole-1,3-dione
SMILESO=C1NC(=O)C2(CCO)C=CC=CC12
InChIInChI=1S/C10H11NO3/c12-6-5-10-4-2-1-3-7(10)8(13)11-9(10)14/h1-4,7,12H,5-6H2,(H,11,13,14)
InChIKeyAARCBLCTHLVTTE-UHFFFAOYSA-N
XLogP-0.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 5-0.25
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-(2-hydroxyethyl)-3aH-isoindole-1,3-dione?
The IUPAC name of 7a-(2-hydroxyethyl)-3aH-isoindole-1,3-dione (CID 22113084) is 7a-(2-hydroxyethyl)-3aH-isoindole-1,3-dione.
What is the SMILES notation for 7a-(2-hydroxyethyl)-3aH-isoindole-1,3-dione?
The canonical SMILES for 7a-(2-hydroxyethyl)-3aH-isoindole-1,3-dione is O=C1NC(=O)C2(CCO)C=CC=CC12.
What is the InChIKey of 7a-(2-hydroxyethyl)-3aH-isoindole-1,3-dione?
The InChIKey is AARCBLCTHLVTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c12-6-5-10-4-2-1-3-7(10)8(13)11-9(10)14/h1-4,7,12H,5-6H2,(H,11,13,14).
What are the key properties of 7a-(2-hydroxyethyl)-3aH-isoindole-1,3-dione?
7a-(2-hydroxyethyl)-3aH-isoindole-1,3-dione has a molecular weight of 193.20 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-(2-hydroxyethyl)-3aH-isoindole-1,3-dione is sourced from PubChem (CID 22113084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).