5-[4-(2-hydroxyethyl)phenyl]isoindole-1,3-dione

C16H13NO3 — CID 171675798

IUPAC5-[4-(2-hydroxyethyl)phenyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(-c3ccc(CCO)cc3)ccc21
InChIInChI=1S/C16H13NO3/c18-8-7-10-1-3-11(4-2-10)12-5-6-13-14(9-12)16(20)17-15(13)19/h1-6,9,18H,7-8H2,(H,17,19,20)
InChIKeyHWNQJEUSSAZFDF-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.77
Rot. Bonds3

About 5-[4-(2-hydroxyethyl)phenyl]isoindole-1,3-dione

5-[4-(2-hydroxyethyl)phenyl]isoindole-1,3-dione (PubChem CID 171675798) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-[4-(2-hydroxyethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-(2-hydroxyethyl)phenyl]isoindole-1,3-dione
PubChem CID171675798
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name5-[4-(2-hydroxyethyl)phenyl]isoindole-1,3-dione
SMILESO=C1NC(=O)c2cc(-c3ccc(CCO)cc3)ccc21
InChIInChI=1S/C16H13NO3/c18-8-7-10-1-3-11(4-2-10)12-5-6-13-14(9-12)16(20)17-15(13)19/h1-6,9,18H,7-8H2,(H,17,19,20)
InChIKeyHWNQJEUSSAZFDF-UHFFFAOYSA-N
XLogP1.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.77
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 5-[4-(2-hydroxyethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-[4-(2-hydroxyethyl)phenyl]isoindole-1,3-dione (CID 171675798) is 5-[4-(2-hydroxyethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[4-(2-hydroxyethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[4-(2-hydroxyethyl)phenyl]isoindole-1,3-dione is O=C1NC(=O)c2cc(-c3ccc(CCO)cc3)ccc21.
What is the InChIKey of 5-[4-(2-hydroxyethyl)phenyl]isoindole-1,3-dione?
The InChIKey is HWNQJEUSSAZFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c18-8-7-10-1-3-11(4-2-10)12-5-6-13-14(9-12)16(20)17-15(13)19/h1-6,9,18H,7-8H2,(H,17,19,20).
What are the key properties of 5-[4-(2-hydroxyethyl)phenyl]isoindole-1,3-dione?
5-[4-(2-hydroxyethyl)phenyl]isoindole-1,3-dione has a molecular weight of 267.28 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-hydroxyethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 171675798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).