2-tert-butyl-1,3-dioxoisoindole-5-carboxylate

C13H12NO4- — CID 7013506

IUPAC2-tert-butyl-1,3-dioxoisoindole-5-carboxylate
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)/p-1
InChIKeyXBMWXWYNYYVTMK-UHFFFAOYSA-M
MW246.24 g/mol
LogP0.44
Rot. Bonds1

About 2-tert-butyl-1,3-dioxoisoindole-5-carboxylate

2-tert-butyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7013506) has the molecular formula C13H12NO4- and a molecular weight of 246.24 g/mol. Its IUPAC name is 2-tert-butyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-tert-butyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID7013506
Molecular FormulaC13H12NO4-
Molecular Weight246.24 g/mol
Exact Mass246.08
IUPAC Name2-tert-butyl-1,3-dioxoisoindole-5-carboxylate
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)/p-1
InChIKeyXBMWXWYNYYVTMK-UHFFFAOYSA-M
XLogP0.44
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-carboxylate?
The IUPAC name of 2-tert-butyl-1,3-dioxoisoindole-5-carboxylate (CID 7013506) is 2-tert-butyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-tert-butyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-tert-butyl-1,3-dioxoisoindole-5-carboxylate is CC(C)(C)N1C(=O)c2ccc(C(=O)[O-])cc2C1=O.
What is the InChIKey of 2-tert-butyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is XBMWXWYNYYVTMK-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-tert-butyl-1,3-dioxoisoindole-5-carboxylate?
2-tert-butyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 246.24 g/mol, XLogP of 0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7013506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).