1,3-dioxo-2-propylisoindole-5-carboxylic acid

C12H11NO4 — CID 897289

IUPAC1,3-dioxo-2-propylisoindole-5-carboxylic acid
SMILESCCCN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C12H11NO4/c1-2-5-13-10(14)8-4-3-7(12(16)17)6-9(8)11(13)15/h3-4,6H,2,5H2,1H3,(H,16,17)
InChIKeyCEWDWKPASIXUDQ-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.39
Rot. Bonds3

About 1,3-dioxo-2-propylisoindole-5-carboxylic acid

1,3-dioxo-2-propylisoindole-5-carboxylic acid (PubChem CID 897289) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 1,3-dioxo-2-propylisoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-propylisoindole-5-carboxylic acid
PubChem CID897289
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name1,3-dioxo-2-propylisoindole-5-carboxylic acid
SMILESCCCN1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C12H11NO4/c1-2-5-13-10(14)8-4-3-7(12(16)17)6-9(8)11(13)15/h3-4,6H,2,5H2,1H3,(H,16,17)
InChIKeyCEWDWKPASIXUDQ-UHFFFAOYSA-N
XLogP1.39
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-dioxo-2-propylisoindole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-propylisoindole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-propylisoindole-5-carboxylic acid (CID 897289) is 1,3-dioxo-2-propylisoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-propylisoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-propylisoindole-5-carboxylic acid is CCCN1C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 1,3-dioxo-2-propylisoindole-5-carboxylic acid?
The InChIKey is CEWDWKPASIXUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-2-5-13-10(14)8-4-3-7(12(16)17)6-9(8)11(13)15/h3-4,6H,2,5H2,1H3,(H,16,17).
What are the key properties of 1,3-dioxo-2-propylisoindole-5-carboxylic acid?
1,3-dioxo-2-propylisoindole-5-carboxylic acid has a molecular weight of 233.22 g/mol, XLogP of 1.39, 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-propylisoindole-5-carboxylic acid is sourced from PubChem (CID 897289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).