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

C11H9NO4 — CID 707457

IUPAC2-ethyl-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C11H9NO4/c1-2-12-9(13)7-4-3-6(11(15)16)5-8(7)10(12)14/h3-5H,2H2,1H3,(H,15,16)
InChIKeyFMHDMAFJLDZEKG-UHFFFAOYSA-N
MW219.20 g/mol
LogP1.00
Rot. Bonds2

About 2-ethyl-1,3-dioxoisoindole-5-carboxylic acid

2-ethyl-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 707457) has the molecular formula C11H9NO4 and a molecular weight of 219.20 g/mol. Its IUPAC name is 2-ethyl-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID707457
Molecular FormulaC11H9NO4
Molecular Weight219.20 g/mol
Exact Mass219.05
IUPAC Name2-ethyl-1,3-dioxoisoindole-5-carboxylic acid
SMILESCCN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C11H9NO4/c1-2-12-9(13)7-4-3-6(11(15)16)5-8(7)10(12)14/h3-5H,2H2,1H3,(H,15,16)
InChIKeyFMHDMAFJLDZEKG-UHFFFAOYSA-N
XLogP1.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 554985
2-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 748193
2-((1R)-1-carboxy-2-naphthalen-1-ylethyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 16752640
4-carboxy-N-(5-carboxypentyl)phthalimide
CID 1726561
Trimellitimide
CID 88439
2-[(1R)-1-Carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindoline-5-carboxylic acid
CID 7013169
4-carboxy-N-(carboxymethyl)phthalimide
CID 676833
2-(2-ethoxy-2-oxoethyl)-3-oxo-1H-isoindole-4-carboxylic acid
CID 5308089
2-(4-Methoxybenzyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 748433
1,3-dioxo-2-(2-phenylethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 734300
2-(2,6-Dioxopiperidin-3-yl)-1,3-dioxoisoindoline-5-carboxylic Acid
CID 25195297
5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)pentanoic acid
CID 1714918

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-ethyl-1,3-dioxoisoindole-5-carboxylic acid (CID 707457) is 2-ethyl-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-ethyl-1,3-dioxoisoindole-5-carboxylic acid is CCN1C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 2-ethyl-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is FMHDMAFJLDZEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4/c1-2-12-9(13)7-4-3-6(11(15)16)5-8(7)10(12)14/h3-5H,2H2,1H3,(H,15,16).
What are the key properties of 2-ethyl-1,3-dioxoisoindole-5-carboxylic acid?
2-ethyl-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 219.20 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 707457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).