4-ethyl-1,3-dioxoisoindole-5-carboxylic acid

C11H9NO4 — CID 174521718

IUPAC4-ethyl-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCc1c(C(=O)O)ccc2c1C(=O)NC2=O
InChIInChI=1S/C11H9NO4/c1-2-5-6(11(15)16)3-4-7-8(5)10(14)12-9(7)13/h3-4H,2H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyRNNYXADOCYMDRE-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.83
Rot. Bonds2

About 4-ethyl-1,3-dioxoisoindole-5-carboxylic acid

4-ethyl-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 174521718) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 4-ethyl-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID174521718
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name4-ethyl-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCc1c(C(=O)O)ccc2c1C(=O)NC2=O
InChIInChI=1S/C11H9NO4/c1-2-5-6(11(15)16)3-4-7-8(5)10(14)12-9(7)13/h3-4H,2H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyRNNYXADOCYMDRE-UHFFFAOYSA-N
XLogP0.83
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 50.83
H-Bond Donors ≤ 52
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 4-ethyl-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 4-ethyl-1,3-dioxoisoindole-5-carboxylic acid (CID 174521718) is 4-ethyl-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-1,3-dioxoisoindole-5-carboxylic acid is CCc1c(C(=O)O)ccc2c1C(=O)NC2=O.
What is the InChIKey of 4-ethyl-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is RNNYXADOCYMDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-2-5-6(11(15)16)3-4-7-8(5)10(14)12-9(7)13/h3-4H,2H2,1H3,(H,15,16)(H,12,13,14).
What are the key properties of 4-ethyl-1,3-dioxoisoindole-5-carboxylic acid?
4-ethyl-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 219.20 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 174521718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).