propyl 1,3-dioxoisoindole-5-carboxylate

C12H11NO4 — CID 5149439

IUPACpropyl 1,3-dioxoisoindole-5-carboxylate
SMILESCCCOC(=O)c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C12H11NO4/c1-2-5-17-12(16)7-3-4-8-9(6-7)11(15)13-10(8)14/h3-4,6H,2,5H2,1H3,(H,13,14,15)
InChIKeyUMMGEJXVCJILAX-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.14
Rot. Bonds3

About propyl 1,3-dioxoisoindole-5-carboxylate

propyl 1,3-dioxoisoindole-5-carboxylate (PubChem CID 5149439) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is propyl 1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namepropyl 1,3-dioxoisoindole-5-carboxylate
PubChem CID5149439
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Namepropyl 1,3-dioxoisoindole-5-carboxylate
SMILESCCCOC(=O)c1ccc2c(c1)C(=O)NC2=O
InChIInChI=1S/C12H11NO4/c1-2-5-17-12(16)7-3-4-8-9(6-7)11(15)13-10(8)14/h3-4,6H,2,5H2,1H3,(H,13,14,15)
InChIKeyUMMGEJXVCJILAX-UHFFFAOYSA-N
XLogP1.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of propyl 1,3-dioxoisoindole-5-carboxylate (CID 5149439) is propyl 1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for propyl 1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for propyl 1,3-dioxoisoindole-5-carboxylate is CCCOC(=O)c1ccc2c(c1)C(=O)NC2=O.
What is the InChIKey of propyl 1,3-dioxoisoindole-5-carboxylate?
The InChIKey is UMMGEJXVCJILAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-2-5-17-12(16)7-3-4-8-9(6-7)11(15)13-10(8)14/h3-4,6H,2,5H2,1H3,(H,13,14,15).
What are the key properties of propyl 1,3-dioxoisoindole-5-carboxylate?
propyl 1,3-dioxoisoindole-5-carboxylate has a molecular weight of 233.22 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 5149439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).