1,3-dioxo-2-prop-2-enylisoindole-5-carboxylic acid

C12H9NO4 — CID 3507591

IUPAC1,3-dioxo-2-prop-2-enylisoindole-5-carboxylic acid
SMILESC=CCN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C12H9NO4/c1-2-5-13-10(14)8-4-3-7(12(16)17)6-9(8)11(13)15/h2-4,6H,1,5H2,(H,16,17)
InChIKeyWVOXIWJWBBJKCZ-UHFFFAOYSA-N
MW231.21 g/mol
LogP1.17
Rot. Bonds3

About 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylic acid

1,3-dioxo-2-prop-2-enylisoindole-5-carboxylic acid (PubChem CID 3507591) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-prop-2-enylisoindole-5-carboxylic acid
PubChem CID3507591
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name1,3-dioxo-2-prop-2-enylisoindole-5-carboxylic acid
SMILESC=CCN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C12H9NO4/c1-2-5-13-10(14)8-4-3-7(12(16)17)6-9(8)11(13)15/h2-4,6H,1,5H2,(H,16,17)
InChIKeyWVOXIWJWBBJKCZ-UHFFFAOYSA-N
XLogP1.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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
1,3-Dihydro-1,3-dioxo-2H-isoindole-2-hexanoic acid
CID 78185
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
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
2-Ethyl-1,3-dioxoisoindoline-5-carboxylic acid
CID 707457

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylic acid (CID 3507591) is 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylic acid is C=CCN1C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylic acid?
The InChIKey is WVOXIWJWBBJKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c1-2-5-13-10(14)8-4-3-7(12(16)17)6-9(8)11(13)15/h2-4,6H,1,5H2,(H,16,17).
What are the key properties of 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylic acid?
1,3-dioxo-2-prop-2-enylisoindole-5-carboxylic acid has a molecular weight of 231.21 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylic acid is sourced from PubChem (CID 3507591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).