4-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C10H13NO3 — CID 67894283

IUPAC4-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCC(O)C1CC=CC2C(=O)NC(=O)C21
InChIInChI=1S/C10H13NO3/c1-5(12)6-3-2-4-7-8(6)10(14)11-9(7)13/h2,4-8,12H,3H2,1H3,(H,11,13,14)
InChIKeyFOLQYOUOWCWNGI-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.17
Rot. Bonds1

About 4-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione

4-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 67894283) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name4-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID67894283
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name4-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCC(O)C1CC=CC2C(=O)NC(=O)C21
InChIInChI=1S/C10H13NO3/c1-5(12)6-3-2-4-7-8(6)10(14)11-9(7)13/h2,4-8,12H,3H2,1H3,(H,11,13,14)
InChIKeyFOLQYOUOWCWNGI-UHFFFAOYSA-N
XLogP-0.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.17
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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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 4-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 67894283) is 4-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 4-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 4-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is CC(O)C1CC=CC2C(=O)NC(=O)C21.
What is the InChIKey of 4-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FOLQYOUOWCWNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-5(12)6-3-2-4-7-8(6)10(14)11-9(7)13/h2,4-8,12H,3H2,1H3,(H,11,13,14).
What are the key properties of 4-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
4-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 195.22 g/mol, XLogP of -0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxyethyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 67894283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).