2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-isoindole-4-carboxylic acid

C13H13NO5 — CID 5308089

IUPAC2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-isoindole-4-carboxylic acid
SMILESCCOC(=O)CN1Cc2cccc(C(=O)O)c2C1=O
InChIInChI=1S/C13H13NO5/c1-2-19-10(15)7-14-6-8-4-3-5-9(13(17)18)11(8)12(14)16/h3-5H,2,6-7H2,1H3,(H,17,18)
InChIKeyUMZQMNGUBDQATK-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.90
Rot. Bonds4

About 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-isoindole-4-carboxylic acid

2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-isoindole-4-carboxylic acid (PubChem CID 5308089) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-isoindole-4-carboxylic acid
PubChem CID5308089
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-isoindole-4-carboxylic acid
SMILESCCOC(=O)CN1Cc2cccc(C(=O)O)c2C1=O
InChIInChI=1S/C13H13NO5/c1-2-19-10(15)7-14-6-8-4-3-5-9(13(17)18)11(8)12(14)16/h3-5H,2,6-7H2,1H3,(H,17,18)
InChIKeyUMZQMNGUBDQATK-UHFFFAOYSA-N
XLogP0.90
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-isoindole-4-carboxylic acid?
The IUPAC name of 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-isoindole-4-carboxylic acid (CID 5308089) is 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-isoindole-4-carboxylic acid.
What is the SMILES notation for 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-isoindole-4-carboxylic acid?
The canonical SMILES for 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-isoindole-4-carboxylic acid is CCOC(=O)CN1Cc2cccc(C(=O)O)c2C1=O.
What is the InChIKey of 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-isoindole-4-carboxylic acid?
The InChIKey is UMZQMNGUBDQATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-2-19-10(15)7-14-6-8-4-3-5-9(13(17)18)11(8)12(14)16/h3-5H,2,6-7H2,1H3,(H,17,18).
What are the key properties of 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-isoindole-4-carboxylic acid?
2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-isoindole-4-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-isoindole-4-carboxylic acid is sourced from PubChem (CID 5308089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).