2-(1,3-dioxoisoindol-2-yl)-3-oxohexanedioic acid

C14H11NO7 — CID 11738280

IUPAC2-(1,3-dioxoisoindol-2-yl)-3-oxohexanedioic acid
SMILESO=C(O)CCC(=O)C(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H11NO7/c16-9(5-6-10(17)18)11(14(21)22)15-12(19)7-3-1-2-4-8(7)13(15)20/h1-4,11H,5-6H2,(H,17,18)(H,21,22)
InChIKeyCQYHJDSUGKKCRC-UHFFFAOYSA-N
MW305.24 g/mol
LogP0.17
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)-3-oxohexanedioic acid

2-(1,3-dioxoisoindol-2-yl)-3-oxohexanedioic acid (PubChem CID 11738280) has the molecular formula C14H11NO7 and a molecular weight of 305.24 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-3-oxohexanedioic acid.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-3-oxohexanedioic acid
PubChem CID11738280
Molecular FormulaC14H11NO7
Molecular Weight305.24 g/mol
Exact Mass305.05
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-3-oxohexanedioic acid
SMILESO=C(O)CCC(=O)C(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H11NO7/c16-9(5-6-10(17)18)11(14(21)22)15-12(19)7-3-1-2-4-8(7)13(15)20/h1-4,11H,5-6H2,(H,17,18)(H,21,22)
InChIKeyCQYHJDSUGKKCRC-UHFFFAOYSA-N
XLogP0.17
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-3-oxohexanedioic acid?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-3-oxohexanedioic acid (CID 11738280) is 2-(1,3-dioxoisoindol-2-yl)-3-oxohexanedioic acid.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-3-oxohexanedioic acid?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-3-oxohexanedioic acid is O=C(O)CCC(=O)C(C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-3-oxohexanedioic acid?
The InChIKey is CQYHJDSUGKKCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO7/c16-9(5-6-10(17)18)11(14(21)22)15-12(19)7-3-1-2-4-8(7)13(15)20/h1-4,11H,5-6H2,(H,17,18)(H,21,22).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-3-oxohexanedioic acid?
2-(1,3-dioxoisoindol-2-yl)-3-oxohexanedioic acid has a molecular weight of 305.24 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-3-oxohexanedioic acid is sourced from PubChem (CID 11738280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).