4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid

C13H9NO8 — CID 175803651

IUPAC4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid
SMILESO=C(O)C1CC(N2C(=O)c3cc(O)c(O)cc3C2=O)C(=O)O1
InChIInChI=1S/C13H9NO8/c15-7-1-4-5(2-8(7)16)11(18)14(10(4)17)6-3-9(12(19)20)22-13(6)21/h1-2,6,9,15-16H,3H2,(H,19,20)
InChIKeyPBSQZVUXGZPVKG-UHFFFAOYSA-N
MW307.21 g/mol
LogP-0.54
Rot. Bonds2

About 4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid

4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid (PubChem CID 175803651) has the molecular formula C13H9NO8 and a molecular weight of 307.21 g/mol. Its IUPAC name is 4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid.

Molecular Properties

Compound Name4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid
PubChem CID175803651
Molecular FormulaC13H9NO8
Molecular Weight307.21 g/mol
Exact Mass307.03
IUPAC Name4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid
SMILESO=C(O)C1CC(N2C(=O)c3cc(O)c(O)cc3C2=O)C(=O)O1
InChIInChI=1S/C13H9NO8/c15-7-1-4-5(2-8(7)16)11(18)14(10(4)17)6-3-9(12(19)20)22-13(6)21/h1-2,6,9,15-16H,3H2,(H,19,20)
InChIKeyPBSQZVUXGZPVKG-UHFFFAOYSA-N
XLogP-0.54
TPSA141.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid?
The IUPAC name of 4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid (CID 175803651) is 4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid.
What is the SMILES notation for 4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid?
The canonical SMILES for 4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid is O=C(O)C1CC(N2C(=O)c3cc(O)c(O)cc3C2=O)C(=O)O1.
What is the InChIKey of 4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid?
The InChIKey is PBSQZVUXGZPVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO8/c15-7-1-4-5(2-8(7)16)11(18)14(10(4)17)6-3-9(12(19)20)22-13(6)21/h1-2,6,9,15-16H,3H2,(H,19,20).
What are the key properties of 4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid?
4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid has a molecular weight of 307.21 g/mol, XLogP of -0.54, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)-5-oxooxolane-2-carboxylic acid is sourced from PubChem (CID 175803651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).