ethyl 4-ethyl-1,3-dioxoisoindole-2-carboxylate

C13H13NO4 — CID 154222637

IUPACethyl 4-ethyl-1,3-dioxoisoindole-2-carboxylate
SMILESCCOC(=O)N1C(=O)c2cccc(CC)c2C1=O
InChIInChI=1S/C13H13NO4/c1-3-8-6-5-7-9-10(8)12(16)14(11(9)15)13(17)18-4-2/h5-7H,3-4H2,1-2H3
InChIKeyDZKSKLRJGXWUIE-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.00
Rot. Bonds2

About ethyl 4-ethyl-1,3-dioxoisoindole-2-carboxylate

ethyl 4-ethyl-1,3-dioxoisoindole-2-carboxylate (PubChem CID 154222637) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 4-ethyl-1,3-dioxoisoindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-1,3-dioxoisoindole-2-carboxylate
PubChem CID154222637
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl 4-ethyl-1,3-dioxoisoindole-2-carboxylate
SMILESCCOC(=O)N1C(=O)c2cccc(CC)c2C1=O
InChIInChI=1S/C13H13NO4/c1-3-8-6-5-7-9-10(8)12(16)14(11(9)15)13(17)18-4-2/h5-7H,3-4H2,1-2H3
InChIKeyDZKSKLRJGXWUIE-UHFFFAOYSA-N
XLogP2.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.00
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 ethyl 4-ethyl-1,3-dioxoisoindole-2-carboxylate?
The IUPAC name of ethyl 4-ethyl-1,3-dioxoisoindole-2-carboxylate (CID 154222637) is ethyl 4-ethyl-1,3-dioxoisoindole-2-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-1,3-dioxoisoindole-2-carboxylate?
The canonical SMILES for ethyl 4-ethyl-1,3-dioxoisoindole-2-carboxylate is CCOC(=O)N1C(=O)c2cccc(CC)c2C1=O.
What is the InChIKey of ethyl 4-ethyl-1,3-dioxoisoindole-2-carboxylate?
The InChIKey is DZKSKLRJGXWUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-8-6-5-7-9-10(8)12(16)14(11(9)15)13(17)18-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 4-ethyl-1,3-dioxoisoindole-2-carboxylate?
ethyl 4-ethyl-1,3-dioxoisoindole-2-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-1,3-dioxoisoindole-2-carboxylate is sourced from PubChem (CID 154222637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).