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

C19H10N2O8 — CID 88858178

IUPAC2-[(5-formyloxy-1,3-dioxoisoindol-2-yl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=COc1ccc2c(c1)C(=O)N(CN1C(=O)c3ccc(C(=O)O)cc3C1=O)C2=O
InChIInChI=1S/C19H10N2O8/c22-8-29-10-2-4-12-14(6-10)18(26)21(16(12)24)7-20-15(23)11-3-1-9(19(27)28)5-13(11)17(20)25/h1-6,8H,7H2,(H,27,28)
InChIKeyOPQPATPJWGXYPH-UHFFFAOYSA-N
MW394.30 g/mol
LogP0.77
Rot. Bonds5

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

2-[(5-formyloxy-1,3-dioxoisoindol-2-yl)methyl]-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 88858178) has the molecular formula C19H10N2O8 and a molecular weight of 394.30 g/mol. Its IUPAC name is 2-[(5-formyloxy-1,3-dioxoisoindol-2-yl)methyl]-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(5-formyloxy-1,3-dioxoisoindol-2-yl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID88858178
Molecular FormulaC19H10N2O8
Molecular Weight394.30 g/mol
Exact Mass394.04
IUPAC Name2-[(5-formyloxy-1,3-dioxoisoindol-2-yl)methyl]-1,3-dioxoisoindole-5-carboxylic acid
SMILESO=COc1ccc2c(c1)C(=O)N(CN1C(=O)c3ccc(C(=O)O)cc3C1=O)C2=O
InChIInChI=1S/C19H10N2O8/c22-8-29-10-2-4-12-14(6-10)18(26)21(16(12)24)7-20-15(23)11-3-1-9(19(27)28)5-13(11)17(20)25/h1-6,8H,7H2,(H,27,28)
InChIKeyOPQPATPJWGXYPH-UHFFFAOYSA-N
XLogP0.77
TPSA138.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-formyloxy-1,3-dioxoisoindol-2-yl)methyl]-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-[(5-formyloxy-1,3-dioxoisoindol-2-yl)methyl]-1,3-dioxoisoindole-5-carboxylic acid (CID 88858178) is 2-[(5-formyloxy-1,3-dioxoisoindol-2-yl)methyl]-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[(5-formyloxy-1,3-dioxoisoindol-2-yl)methyl]-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-[(5-formyloxy-1,3-dioxoisoindol-2-yl)methyl]-1,3-dioxoisoindole-5-carboxylic acid is O=COc1ccc2c(c1)C(=O)N(CN1C(=O)c3ccc(C(=O)O)cc3C1=O)C2=O.
What is the InChIKey of 2-[(5-formyloxy-1,3-dioxoisoindol-2-yl)methyl]-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is OPQPATPJWGXYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N2O8/c22-8-29-10-2-4-12-14(6-10)18(26)21(16(12)24)7-20-15(23)11-3-1-9(19(27)28)5-13(11)17(20)25/h1-6,8H,7H2,(H,27,28).
What are the key properties of 2-[(5-formyloxy-1,3-dioxoisoindol-2-yl)methyl]-1,3-dioxoisoindole-5-carboxylic acid?
2-[(5-formyloxy-1,3-dioxoisoindol-2-yl)methyl]-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 394.30 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-formyloxy-1,3-dioxoisoindol-2-yl)methyl]-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 88858178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).