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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Related Compounds

2-(2-methoxyethyl)-5-[2-(2-methoxyethyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 2232828
3-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]propyl acetate
CID 2264146
2-[2-(3,4-dimethoxyphenyl)ethyl]-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 4560237
2-(3-methoxypropyl)-5-nitroisoindole-1,3-dione
CID 52634717
2-(3-imidazol-1-ylpropyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 1414644
2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 3109986
2-[5-[4-[2-(2-acetyloxyethyl)-1,3-dioxoisoindol-5-yl]oxyphenoxy]-1,3-dioxoisoindol-2-yl]ethyl acetate
CID 5210469
2-(4-iodophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 1126520
methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 2831526
2-(5-chloro-2,4-dimethoxyphenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17359549
2-(2-hydroxy-4-nitrophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17296478
[4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate
CID 1115457

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).