5-anilino-2-(1,3-dioxoisoindol-2-yl)-5-oxopentaneperoxoic acid

C19H16N2O6 — CID 170924385

IUPAC5-anilino-2-(1,3-dioxoisoindol-2-yl)-5-oxopentaneperoxoic acid
SMILESO=C(CCC(C(=O)OO)N1C(=O)c2ccccc2C1=O)Nc1ccccc1
InChIInChI=1S/C19H16N2O6/c22-16(20-12-6-2-1-3-7-12)11-10-15(19(25)27-26)21-17(23)13-8-4-5-9-14(13)18(21)24/h1-9,15,26H,10-11H2,(H,20,22)
InChIKeyOXKGRFCEDSMCNK-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.09
Rot. Bonds6

About 5-anilino-2-(1,3-dioxoisoindol-2-yl)-5-oxopentaneperoxoic acid

5-anilino-2-(1,3-dioxoisoindol-2-yl)-5-oxopentaneperoxoic acid (PubChem CID 170924385) has the molecular formula C19H16N2O6 and a molecular weight of 368.35 g/mol. Its IUPAC name is 5-anilino-2-(1,3-dioxoisoindol-2-yl)-5-oxopentaneperoxoic acid.

Molecular Properties

Compound Name5-anilino-2-(1,3-dioxoisoindol-2-yl)-5-oxopentaneperoxoic acid
PubChem CID170924385
Molecular FormulaC19H16N2O6
Molecular Weight368.35 g/mol
Exact Mass368.10
IUPAC Name5-anilino-2-(1,3-dioxoisoindol-2-yl)-5-oxopentaneperoxoic acid
SMILESO=C(CCC(C(=O)OO)N1C(=O)c2ccccc2C1=O)Nc1ccccc1
InChIInChI=1S/C19H16N2O6/c22-16(20-12-6-2-1-3-7-12)11-10-15(19(25)27-26)21-17(23)13-8-4-5-9-14(13)18(21)24/h1-9,15,26H,10-11H2,(H,20,22)
InChIKeyOXKGRFCEDSMCNK-UHFFFAOYSA-N
XLogP2.09
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-anilino-2-(1,3-dioxoisoindol-2-yl)-5-oxopentaneperoxoic acid?
The IUPAC name of 5-anilino-2-(1,3-dioxoisoindol-2-yl)-5-oxopentaneperoxoic acid (CID 170924385) is 5-anilino-2-(1,3-dioxoisoindol-2-yl)-5-oxopentaneperoxoic acid.
What is the SMILES notation for 5-anilino-2-(1,3-dioxoisoindol-2-yl)-5-oxopentaneperoxoic acid?
The canonical SMILES for 5-anilino-2-(1,3-dioxoisoindol-2-yl)-5-oxopentaneperoxoic acid is O=C(CCC(C(=O)OO)N1C(=O)c2ccccc2C1=O)Nc1ccccc1.
What is the InChIKey of 5-anilino-2-(1,3-dioxoisoindol-2-yl)-5-oxopentaneperoxoic acid?
The InChIKey is OXKGRFCEDSMCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c22-16(20-12-6-2-1-3-7-12)11-10-15(19(25)27-26)21-17(23)13-8-4-5-9-14(13)18(21)24/h1-9,15,26H,10-11H2,(H,20,22).
What are the key properties of 5-anilino-2-(1,3-dioxoisoindol-2-yl)-5-oxopentaneperoxoic acid?
5-anilino-2-(1,3-dioxoisoindol-2-yl)-5-oxopentaneperoxoic acid has a molecular weight of 368.35 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-2-(1,3-dioxoisoindol-2-yl)-5-oxopentaneperoxoic acid is sourced from PubChem (CID 170924385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).