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

C11H9NO4 — CID 173329473

IUPAC7-ethyl-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCc1cc(C(=O)O)cc2c1C(=O)NC2=O
InChIInChI=1S/C11H9NO4/c1-2-5-3-6(11(15)16)4-7-8(5)10(14)12-9(7)13/h3-4H,2H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyMIPOFQQKFMCDRJ-UHFFFAOYSA-N
MW219.20 g/mol
LogP0.83
Rot. Bonds2

About 7-ethyl-1,3-dioxoisoindole-5-carboxylic acid

7-ethyl-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 173329473) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 7-ethyl-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name7-ethyl-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID173329473
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name7-ethyl-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCc1cc(C(=O)O)cc2c1C(=O)NC2=O
InChIInChI=1S/C11H9NO4/c1-2-5-3-6(11(15)16)4-7-8(5)10(14)12-9(7)13/h3-4H,2H2,1H3,(H,15,16)(H,12,13,14)
InChIKeyMIPOFQQKFMCDRJ-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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Related Compounds

4-ethyl-1,3-dioxoisoindole-5-carboxylic acid
CID 174521718
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-methylsulfonylbenzoic acid
CID 169328651
3,5-dichlorobenzoic acid;hydrochloride
CID 70357109
7-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 173005727
7-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 173005685
7-ethyl-3-methyl-1H-indole-5-carboxylic acid
CID 83946499
1,3-dioxo-2-benzofuran-5-carboxylic acid;propane
CID 88813188
azane;benzene-1,3,5-tricarboxylic acid;ethanol;hydrate
CID 174956710
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-tert-butylbenzoic acid
CID 169329298
4-chloro-3-ethylbenzoic acid
CID 21412279
3-ethyl-2-oxo-1H-quinoline-7-carboxylic acid
CID 59474824
4-cyano-3-ethyl-5-hydroxybenzoic acid
CID 118810532

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 7-ethyl-1,3-dioxoisoindole-5-carboxylic acid (CID 173329473) is 7-ethyl-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 7-ethyl-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 7-ethyl-1,3-dioxoisoindole-5-carboxylic acid is CCc1cc(C(=O)O)cc2c1C(=O)NC2=O.
What is the InChIKey of 7-ethyl-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is MIPOFQQKFMCDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-2-5-3-6(11(15)16)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 7-ethyl-1,3-dioxoisoindole-5-carboxylic acid?
7-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 7-ethyl-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 173329473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).