dipropyl 1,3-dioxoisoindole-5,6-dicarboxylate

C16H17NO6 — CID 142764912

IUPACdipropyl 1,3-dioxoisoindole-5,6-dicarboxylate
SMILESCCCOC(=O)c1cc2c(cc1C(=O)OCCC)C(=O)NC2=O
InChIInChI=1S/C16H17NO6/c1-3-5-22-15(20)11-7-9-10(14(19)17-13(9)18)8-12(11)16(21)23-6-4-2/h7-8H,3-6H2,1-2H3,(H,17,18,19)
InChIKeyZQKIUIYANISJLS-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.70
Rot. Bonds6

About dipropyl 1,3-dioxoisoindole-5,6-dicarboxylate

dipropyl 1,3-dioxoisoindole-5,6-dicarboxylate (PubChem CID 142764912) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is dipropyl 1,3-dioxoisoindole-5,6-dicarboxylate.

Molecular Properties

Compound Namedipropyl 1,3-dioxoisoindole-5,6-dicarboxylate
PubChem CID142764912
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Namedipropyl 1,3-dioxoisoindole-5,6-dicarboxylate
SMILESCCCOC(=O)c1cc2c(cc1C(=O)OCCC)C(=O)NC2=O
InChIInChI=1S/C16H17NO6/c1-3-5-22-15(20)11-7-9-10(14(19)17-13(9)18)8-12(11)16(21)23-6-4-2/h7-8H,3-6H2,1-2H3,(H,17,18,19)
InChIKeyZQKIUIYANISJLS-UHFFFAOYSA-N
XLogP1.70
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dipropyl 1,3-dioxoisoindole-5,6-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

propyl 2,3,4,5-tetrafluorobenzoate
CID 78968858
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
dipropyl tetracene-2,3-dicarboxylate
CID 132917219
propyl 2,5-dichlorobenzoate
CID 43389536
5,6-diacetylisoindole-1,3-dione
CID 143205318
propyl 2,3,5-trichlorobenzoate
CID 22448170
propyl 3-oxo-1,2-thiazole-4-carboxylate
CID 123888774
propyl 5-fluoro-2-(methylamino)-6-oxo-1H-pyridine-3-carboxylate
CID 54031994
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
propyl 2-carbamoyl-5-ethylbenzoate
CID 57025682
propyl 5-chloro-2-hydroxybenzoate
CID 43389601
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160

Frequently Asked Questions

What is the IUPAC name of dipropyl 1,3-dioxoisoindole-5,6-dicarboxylate?
The IUPAC name of dipropyl 1,3-dioxoisoindole-5,6-dicarboxylate (CID 142764912) is dipropyl 1,3-dioxoisoindole-5,6-dicarboxylate.
What is the SMILES notation for dipropyl 1,3-dioxoisoindole-5,6-dicarboxylate?
The canonical SMILES for dipropyl 1,3-dioxoisoindole-5,6-dicarboxylate is CCCOC(=O)c1cc2c(cc1C(=O)OCCC)C(=O)NC2=O.
What is the InChIKey of dipropyl 1,3-dioxoisoindole-5,6-dicarboxylate?
The InChIKey is ZQKIUIYANISJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6/c1-3-5-22-15(20)11-7-9-10(14(19)17-13(9)18)8-12(11)16(21)23-6-4-2/h7-8H,3-6H2,1-2H3,(H,17,18,19).
What are the key properties of dipropyl 1,3-dioxoisoindole-5,6-dicarboxylate?
dipropyl 1,3-dioxoisoindole-5,6-dicarboxylate has a molecular weight of 319.31 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 1,3-dioxoisoindole-5,6-dicarboxylate is sourced from PubChem (CID 142764912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).