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

C14H13NO5 — CID 57305380

IUPAC5-(1,3-dioxoisoindol-2-yl)-2-oxohexanoic acid
SMILESCC(CCC(=O)C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO5/c1-8(6-7-11(16)14(19)20)15-12(17)9-4-2-3-5-10(9)13(15)18/h2-5,8H,6-7H2,1H3,(H,19,20)
InChIKeyNSPNPDHZCHTHCY-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.11
Rot. Bonds5

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

5-(1,3-dioxoisoindol-2-yl)-2-oxohexanoic acid (PubChem CID 57305380) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 5-(1,3-dioxoisoindol-2-yl)-2-oxohexanoic acid.

Molecular Properties

Compound Name5-(1,3-dioxoisoindol-2-yl)-2-oxohexanoic acid
PubChem CID57305380
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name5-(1,3-dioxoisoindol-2-yl)-2-oxohexanoic acid
SMILESCC(CCC(=O)C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO5/c1-8(6-7-11(16)14(19)20)15-12(17)9-4-2-3-5-10(9)13(15)18/h2-5,8H,6-7H2,1H3,(H,19,20)
InChIKeyNSPNPDHZCHTHCY-UHFFFAOYSA-N
XLogP1.11
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.11
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-oxohexanoic acid?
The IUPAC name of 5-(1,3-dioxoisoindol-2-yl)-2-oxohexanoic acid (CID 57305380) is 5-(1,3-dioxoisoindol-2-yl)-2-oxohexanoic acid.
What is the SMILES notation for 5-(1,3-dioxoisoindol-2-yl)-2-oxohexanoic acid?
The canonical SMILES for 5-(1,3-dioxoisoindol-2-yl)-2-oxohexanoic acid is CC(CCC(=O)C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 5-(1,3-dioxoisoindol-2-yl)-2-oxohexanoic acid?
The InChIKey is NSPNPDHZCHTHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-8(6-7-11(16)14(19)20)15-12(17)9-4-2-3-5-10(9)13(15)18/h2-5,8H,6-7H2,1H3,(H,19,20).
What are the key properties of 5-(1,3-dioxoisoindol-2-yl)-2-oxohexanoic acid?
5-(1,3-dioxoisoindol-2-yl)-2-oxohexanoic acid has a molecular weight of 275.26 g/mol, XLogP of 1.11, 5 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-oxohexanoic acid is sourced from PubChem (CID 57305380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).