5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid

C22H12N2O9 — CID 2834936

IUPAC5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)c1
InChIInChI=1S/C22H12N2O9/c25-19-17-6-5-16(33-15-3-1-13(2-4-15)24(31)32)10-18(17)20(26)23(19)14-8-11(21(27)28)7-12(9-14)22(29)30/h1-10H,(H,27,28)(H,29,30)
InChIKeyLSJHCOUZCILFBZ-UHFFFAOYSA-N
MW448.34 g/mol
LogP3.58
Rot. Bonds6

About 5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid

5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 2834936) has the molecular formula C22H12N2O9 and a molecular weight of 448.34 g/mol. Its IUPAC name is 5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
PubChem CID2834936
Molecular FormulaC22H12N2O9
Molecular Weight448.34 g/mol
Exact Mass448.05
IUPAC Name5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)c1
InChIInChI=1S/C22H12N2O9/c25-19-17-6-5-16(33-15-3-1-13(2-4-15)24(31)32)10-18(17)20(26)23(19)14-8-11(21(27)28)7-12(9-14)22(29)30/h1-10H,(H,27,28)(H,29,30)
InChIKeyLSJHCOUZCILFBZ-UHFFFAOYSA-N
XLogP3.58
TPSA164.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1365686
2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 3109986
methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 2831526
[4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate
CID 1115457
2-(4-iodophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 1126520
4-[5-(2,4-dinitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid
CID 5115325
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321
2-(2-hydroxy-4-nitrophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 17296478
5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione
CID 1117013
5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
CID 68976074
5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione
CID 3108370
5-(4-chlorophenoxy)-2-(3-nitrophenyl)isoindole-1,3-dione
CID 1296002

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid (CID 2834936) is 5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3C2=O)c1.
What is the InChIKey of 5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is LSJHCOUZCILFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O9/c25-19-17-6-5-16(33-15-3-1-13(2-4-15)24(31)32)10-18(17)20(26)23(19)14-8-11(21(27)28)7-12(9-14)22(29)30/h1-10H,(H,27,28)(H,29,30).
What are the key properties of 5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid?
5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 448.34 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 2834936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).