4-[5-(2,4-dinitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid

C21H11N3O9 — CID 5115325

IUPAC4-[5-(2,4-dinitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C21H11N3O9/c25-19-15-7-6-14(33-18-8-5-13(23(29)30)9-17(18)24(31)32)10-16(15)20(26)22(19)12-3-1-11(2-4-12)21(27)28/h1-10H,(H,27,28)
InChIKeyNRTXKDBTMLYKTP-UHFFFAOYSA-N
MW449.33 g/mol
LogP3.79
Rot. Bonds6

About 4-[5-(2,4-dinitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid

4-[5-(2,4-dinitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid (PubChem CID 5115325) has the molecular formula C21H11N3O9 and a molecular weight of 449.33 g/mol. Its IUPAC name is 4-[5-(2,4-dinitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(2,4-dinitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid
PubChem CID5115325
Molecular FormulaC21H11N3O9
Molecular Weight449.33 g/mol
Exact Mass449.05
IUPAC Name4-[5-(2,4-dinitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C21H11N3O9/c25-19-15-7-6-14(33-18-8-5-13(23(29)30)9-17(18)24(31)32)10-16(15)20(26)22(19)12-3-1-11(2-4-12)21(27)28/h1-10H,(H,27,28)
InChIKeyNRTXKDBTMLYKTP-UHFFFAOYSA-N
XLogP3.79
TPSA170.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2834936
2-(4-nitrophenyl)-5-[2-(4-nitrophenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 3109986
2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 1365686
methyl 4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 2831526
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321
[4-[5-(4-nitrophenoxy)-1,3-dioxoisoindol-2-yl]phenyl] acetate
CID 1115457
2-(4-methoxy-3-nitrophenyl)-5-nitroisoindole-1,3-dione
CID 4184601
2-(4-iodophenyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 1126520
5-methoxy-2-(4-nitrophenyl)isoindole-1,3-dione
CID 68976074
4-(2,4-dinitrophenyl)benzoic acid
CID 57346496
2-(4-methylphenyl)-5-(3-nitrophenoxy)isoindole-1,3-dione
CID 1115477
5-nitro-2-[4-[4-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenoxy]phenyl]sulfonylphenoxy]phenyl]isoindole-1,3-dione
CID 3108370

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,4-dinitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(2,4-dinitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid (CID 5115325) is 4-[5-(2,4-dinitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(2,4-dinitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(2,4-dinitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3C2=O)cc1.
What is the InChIKey of 4-[5-(2,4-dinitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid?
The InChIKey is NRTXKDBTMLYKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N3O9/c25-19-15-7-6-14(33-18-8-5-13(23(29)30)9-17(18)24(31)32)10-16(15)20(26)22(19)12-3-1-11(2-4-12)21(27)28/h1-10H,(H,27,28).
What are the key properties of 4-[5-(2,4-dinitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid?
4-[5-(2,4-dinitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid has a molecular weight of 449.33 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,4-dinitrophenoxy)-1,3-dioxoisoindol-2-yl]benzoic acid is sourced from PubChem (CID 5115325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).