5-(1,3-dioxoisoindol-2-yl)-2-oxoheptanoic acid

C15H15NO5 — CID 67863477

IUPAC5-(1,3-dioxoisoindol-2-yl)-2-oxoheptanoic acid
SMILESCCC(CCC(=O)C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15NO5/c1-2-9(7-8-12(17)15(20)21)16-13(18)10-5-3-4-6-11(10)14(16)19/h3-6,9H,2,7-8H2,1H3,(H,20,21)
InChIKeyFVHBOOHXTKLTBY-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.50
Rot. Bonds6

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

5-(1,3-dioxoisoindol-2-yl)-2-oxoheptanoic acid (PubChem CID 67863477) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is 5-(1,3-dioxoisoindol-2-yl)-2-oxoheptanoic acid.

Molecular Properties

Compound Name5-(1,3-dioxoisoindol-2-yl)-2-oxoheptanoic acid
PubChem CID67863477
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name5-(1,3-dioxoisoindol-2-yl)-2-oxoheptanoic acid
SMILESCCC(CCC(=O)C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C15H15NO5/c1-2-9(7-8-12(17)15(20)21)16-13(18)10-5-3-4-6-11(10)14(16)19/h3-6,9H,2,7-8H2,1H3,(H,20,21)
InChIKeyFVHBOOHXTKLTBY-UHFFFAOYSA-N
XLogP1.50
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-2-oxoheptanoic acid?
The IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-2-oxoheptanoic acid (CID 67863477) is 5-(1,3-dioxoisoindol-2-yl)-2-oxoheptanoic acid.
What is the SMILES notation for 5-(1,3-dioxoisoindol-2-yl)-2-oxoheptanoic acid?
The canonical SMILES for 5-(1,3-dioxoisoindol-2-yl)-2-oxoheptanoic acid is CCC(CCC(=O)C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 5-(1,3-dioxoisoindol-2-yl)-2-oxoheptanoic acid?
The InChIKey is FVHBOOHXTKLTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-2-9(7-8-12(17)15(20)21)16-13(18)10-5-3-4-6-11(10)14(16)19/h3-6,9H,2,7-8H2,1H3,(H,20,21).
What are the key properties of 5-(1,3-dioxoisoindol-2-yl)-2-oxoheptanoic acid?
5-(1,3-dioxoisoindol-2-yl)-2-oxoheptanoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxoisoindol-2-yl)-2-oxoheptanoic acid is sourced from PubChem (CID 67863477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).