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

C17H14N2O6 — CID 17359550

IUPAC2-(2-methoxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
SMILESCOCCN1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O
InChIInChI=1S/C17H14N2O6/c1-24-9-8-18-16(20)14-7-6-13(10-15(14)17(18)21)25-12-4-2-11(3-5-12)19(22)23/h2-7,10H,8-9H2,1H3
InChIKeyYLRLHMAFFBTQQO-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.63
Rot. Bonds6

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

2-(2-methoxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione (PubChem CID 17359550) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-methoxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
PubChem CID17359550
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Name2-(2-methoxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
SMILESCOCCN1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O
InChIInChI=1S/C17H14N2O6/c1-24-9-8-18-16(20)14-7-6-13(10-15(14)17(18)21)25-12-4-2-11(3-5-12)19(22)23/h2-7,10H,8-9H2,1H3
InChIKeyYLRLHMAFFBTQQO-UHFFFAOYSA-N
XLogP2.63
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
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-methoxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione?
The IUPAC name of 2-(2-methoxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione (CID 17359550) is 2-(2-methoxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione.
What is the SMILES notation for 2-(2-methoxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione?
The canonical SMILES for 2-(2-methoxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione is COCCN1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O.
What is the InChIKey of 2-(2-methoxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione?
The InChIKey is YLRLHMAFFBTQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6/c1-24-9-8-18-16(20)14-7-6-13(10-15(14)17(18)21)25-12-4-2-11(3-5-12)19(22)23/h2-7,10H,8-9H2,1H3.
What are the key properties of 2-(2-methoxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione?
2-(2-methoxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione has a molecular weight of 342.31 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione is sourced from PubChem (CID 17359550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).