7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C9H9NO4 — CID 3324786

IUPAC7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESO=C1NC(=O)C2C1C1C=CC2(CO)O1
InChIInChI=1S/C9H9NO4/c11-3-9-2-1-4(14-9)5-6(9)8(13)10-7(5)12/h1-2,4-6,11H,3H2,(H,10,12,13)
InChIKeyUZNMJFPMOGBOLQ-UHFFFAOYSA-N
MW195.17 g/mol
LogP-1.43
Rot. Bonds1

About 7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 3324786) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID3324786
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESO=C1NC(=O)C2C1C1C=CC2(CO)O1
InChIInChI=1S/C9H9NO4/c11-3-9-2-1-4(14-9)5-6(9)8(13)10-7(5)12/h1-2,4-6,11H,3H2,(H,10,12,13)
InChIKeyUZNMJFPMOGBOLQ-UHFFFAOYSA-N
XLogP-1.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 5-1.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 3324786) is 7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is O=C1NC(=O)C2C1C1C=CC2(CO)O1.
What is the InChIKey of 7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is UZNMJFPMOGBOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c11-3-9-2-1-4(14-9)5-6(9)8(13)10-7(5)12/h1-2,4-6,11H,3H2,(H,10,12,13).
What are the key properties of 7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 195.17 g/mol, XLogP of -1.43, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 3324786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).