2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

C21H12N2O7 — CID 1365686

IUPAC2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1cccc(Oc3ccc([N+](=O)[O-])cc3)c1)C2=O
InChIInChI=1S/C21H12N2O7/c24-19-17-9-4-12(21(26)27)10-18(17)20(25)22(19)14-2-1-3-16(11-14)30-15-7-5-13(6-8-15)23(28)29/h1-11H,(H,26,27)
InChIKeyHFYPTENHTPNXGP-UHFFFAOYSA-N
MW404.33 g/mol
LogP3.89
Rot. Bonds5

About 2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 1365686) has the molecular formula C21H12N2O7 and a molecular weight of 404.33 g/mol. Its IUPAC name is 2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID1365686
Molecular FormulaC21H12N2O7
Molecular Weight404.33 g/mol
Exact Mass404.06
IUPAC Name2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1cccc(Oc3ccc([N+](=O)[O-])cc3)c1)C2=O
InChIInChI=1S/C21H12N2O7/c24-19-17-9-4-12(21(26)27)10-18(17)20(25)22(19)14-2-1-3-16(11-14)30-15-7-5-13(6-8-15)23(28)29/h1-11H,(H,26,27)
InChIKeyHFYPTENHTPNXGP-UHFFFAOYSA-N
XLogP3.89
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.33
LogP ≤ 53.89
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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Related Compounds

2-(2-Acetoxy-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 540689
2-(3-Acetoxyphenyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 787228
Isopropyl 2-(4-methoxyphenyl)-1,3-dioxoisoindoline-5-carboxylate
CID 763397
4-{[5-(4-nitrophenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]methyl}benzoic acid
CID 1365399
2-[4-(benzyloxy)phenyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 1380683
2-(3-Dibenzofuranyl)-2,3-dihydro-1,3-dioxo-1H-isoindole-5-carboxylic acid
CID 3756926
2-(2-Hydroxyphenyl)-5-(3-nitrophenoxy)isoindoline-1,3-dione
CID 1206268
butyl 2-(4-methoxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylate
CID 1726513
Propyl 1,3-dioxo-2-(4-phenoxyphenyl)-5-isoindolinecarboxylate
CID 1726514
3-[5-(3-aminophenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]benzoic acid
CID 1102488
4-[5-(3-nitrophenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]butanoic acid
CID 1300229
{4-[5-(3-nitrophenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]phenoxy}acetic acid
CID 1342179

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 1365686) is 2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(Oc3ccc([N+](=O)[O-])cc3)c1)C2=O.
What is the InChIKey of 2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is HFYPTENHTPNXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N2O7/c24-19-17-9-4-12(21(26)27)10-18(17)20(25)22(19)14-2-1-3-16(11-14)30-15-7-5-13(6-8-15)23(28)29/h1-11H,(H,26,27).
What are the key properties of 2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 404.33 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenoxy)phenyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 1365686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).