2-(2-hydroxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione

C16H12N2O6 — CID 689734

IUPAC2-(2-hydroxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
SMILESO=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1CCO
InChIInChI=1S/C16H12N2O6/c19-8-7-17-15(20)13-6-5-12(9-14(13)16(17)21)24-11-3-1-10(2-4-11)18(22)23/h1-6,9,19H,7-8H2
InChIKeyGJLLHKXQEXRKQN-UHFFFAOYSA-N
MW328.28 g/mol
LogP1.98
Rot. Bonds5

About 2-(2-hydroxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione

2-(2-hydroxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione (PubChem CID 689734) has the molecular formula C16H12N2O6 and a molecular weight of 328.28 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
PubChem CID689734
Molecular FormulaC16H12N2O6
Molecular Weight328.28 g/mol
Exact Mass328.07
IUPAC Name2-(2-hydroxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
SMILESO=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1CCO
InChIInChI=1S/C16H12N2O6/c19-8-7-17-15(20)13-6-5-12(9-14(13)16(17)21)24-11-3-1-10(2-4-11)18(22)23/h1-6,9,19H,7-8H2
InChIKeyGJLLHKXQEXRKQN-UHFFFAOYSA-N
XLogP1.98
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione?
The IUPAC name of 2-(2-hydroxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione (CID 689734) is 2-(2-hydroxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-hydroxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione?
The canonical SMILES for 2-(2-hydroxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione is O=C1c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C(=O)N1CCO.
What is the InChIKey of 2-(2-hydroxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione?
The InChIKey is GJLLHKXQEXRKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O6/c19-8-7-17-15(20)13-6-5-12(9-14(13)16(17)21)24-11-3-1-10(2-4-11)18(22)23/h1-6,9,19H,7-8H2.
What are the key properties of 2-(2-hydroxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione?
2-(2-hydroxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione has a molecular weight of 328.28 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione is sourced from PubChem (CID 689734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).