4-[2-(2-hydroxyethoxy)ethyl]isoindole-1,3-dione

C12H13NO4 — CID 175851855

IUPAC4-[2-(2-hydroxyethoxy)ethyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CCOCCO)cccc21
InChIInChI=1S/C12H13NO4/c14-5-7-17-6-4-8-2-1-3-9-10(8)12(16)13-11(9)15/h1-3,14H,4-7H2,(H,13,15,16)
InChIKeyLJTZNPAAEOGEDO-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.12
Rot. Bonds5

About 4-[2-(2-hydroxyethoxy)ethyl]isoindole-1,3-dione

4-[2-(2-hydroxyethoxy)ethyl]isoindole-1,3-dione (PubChem CID 175851855) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-[2-(2-hydroxyethoxy)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-(2-hydroxyethoxy)ethyl]isoindole-1,3-dione
PubChem CID175851855
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name4-[2-(2-hydroxyethoxy)ethyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c(CCOCCO)cccc21
InChIInChI=1S/C12H13NO4/c14-5-7-17-6-4-8-2-1-3-9-10(8)12(16)13-11(9)15/h1-3,14H,4-7H2,(H,13,15,16)
InChIKeyLJTZNPAAEOGEDO-UHFFFAOYSA-N
XLogP0.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxyethoxy)ethyl]isoindole-1,3-dione?
The IUPAC name of 4-[2-(2-hydroxyethoxy)ethyl]isoindole-1,3-dione (CID 175851855) is 4-[2-(2-hydroxyethoxy)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 4-[2-(2-hydroxyethoxy)ethyl]isoindole-1,3-dione?
The canonical SMILES for 4-[2-(2-hydroxyethoxy)ethyl]isoindole-1,3-dione is O=C1NC(=O)c2c(CCOCCO)cccc21.
What is the InChIKey of 4-[2-(2-hydroxyethoxy)ethyl]isoindole-1,3-dione?
The InChIKey is LJTZNPAAEOGEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-5-7-17-6-4-8-2-1-3-9-10(8)12(16)13-11(9)15/h1-3,14H,4-7H2,(H,13,15,16).
What are the key properties of 4-[2-(2-hydroxyethoxy)ethyl]isoindole-1,3-dione?
4-[2-(2-hydroxyethoxy)ethyl]isoindole-1,3-dione has a molecular weight of 235.24 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxyethoxy)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 175851855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).