2-tert-butyl-1,3-dioxoisoindole-5-carboxylic acid

C13H13NO4 — CID 2852386

IUPAC2-tert-butyl-1,3-dioxoisoindole-5-carboxylic acid
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C13H13NO4/c1-13(2,3)14-10(15)8-5-4-7(12(17)18)6-9(8)11(14)16/h4-6H,1-3H3,(H,17,18)
InChIKeyXBMWXWYNYYVTMK-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.78
Rot. Bonds1

About 2-tert-butyl-1,3-dioxoisoindole-5-carboxylic acid

2-tert-butyl-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 2852386) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-tert-butyl-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID2852386
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-tert-butyl-1,3-dioxoisoindole-5-carboxylic acid
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C13H13NO4/c1-13(2,3)14-10(15)8-5-4-7(12(17)18)6-9(8)11(14)16/h4-6H,1-3H3,(H,17,18)
InChIKeyXBMWXWYNYYVTMK-UHFFFAOYSA-N
XLogP1.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-1,3-dioxoisoindole-5-carboxylic acid (CID 2852386) is 2-tert-butyl-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-1,3-dioxoisoindole-5-carboxylic acid is CC(C)(C)N1C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 2-tert-butyl-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is XBMWXWYNYYVTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-13(2,3)14-10(15)8-5-4-7(12(17)18)6-9(8)11(14)16/h4-6H,1-3H3,(H,17,18).
What are the key properties of 2-tert-butyl-1,3-dioxoisoindole-5-carboxylic acid?
2-tert-butyl-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 2852386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).