2-[[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylic acid

C19H12N2O8 — CID 20667272

IUPAC2-[[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(CN1C(=O)c3ccc(COO)cc3C1=O)C2=O
InChIInChI=1S/C19H12N2O8/c22-15-11-3-1-9(7-29-28)5-13(11)17(24)20(15)8-21-16(23)12-4-2-10(19(26)27)6-14(12)18(21)25/h1-6,28H,7-8H2,(H,26,27)
InChIKeyZKGLPYCGUJSPQS-UHFFFAOYSA-N
MW396.31 g/mol
LogP1.22
Rot. Bonds5

About 2-[[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylic acid

2-[[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 20667272) has the molecular formula C19H12N2O8 and a molecular weight of 396.31 g/mol. Its IUPAC name is 2-[[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID20667272
Molecular FormulaC19H12N2O8
Molecular Weight396.31 g/mol
Exact Mass396.06
IUPAC Name2-[[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(CN1C(=O)c3ccc(COO)cc3C1=O)C2=O
InChIInChI=1S/C19H12N2O8/c22-15-11-3-1-9(7-29-28)5-13(11)17(24)20(15)8-21-16(23)12-4-2-10(19(26)27)6-14(12)18(21)25/h1-6,28H,7-8H2,(H,26,27)
InChIKeyZKGLPYCGUJSPQS-UHFFFAOYSA-N
XLogP1.22
TPSA141.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

2-benzyl-1,3-dioxoisoindole-5-carboxylic acid
CID 748193
4-[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]benzoic acid;5-(hydroperoxymethyl)-2-[4-[(E)-prop-1-enyl]phenyl]isoindole-1,3-dione
CID 157428096
2-[(4-methylphenyl)methoxy]-1,3-dioxoisoindole-5-carboxylic acid
CID 58776636
4-(1,3-dioxo-2-propylisoindole-5-carbonyl)benzoic acid
CID 755791
3',7'-dibromo-7-(hydroperoxymethyl)-5,5'-spirobi[benzo[b][1]benzosilole]-3-carboxylic acid
CID 20710016
2-[(1R)-2-(4-carbamoylphenyl)-1-carboxyethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16752649
2-(2-cyclopentylethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 60919511
2-[2-(diethylamino)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 16645408
2-[3-(dimethylamino)propyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 9079192
benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate
CID 1310453
2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 887709
2-[2-[ethyl(methyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 62640206

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 20667272) is 2-[[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(CN1C(=O)c3ccc(COO)cc3C1=O)C2=O.
What is the InChIKey of 2-[[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is ZKGLPYCGUJSPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O8/c22-15-11-3-1-9(7-29-28)5-13(11)17(24)20(15)8-21-16(23)12-4-2-10(19(26)27)6-14(12)18(21)25/h1-6,28H,7-8H2,(H,26,27).
What are the key properties of 2-[[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 396.31 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(hydroperoxymethyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 20667272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).