(1,3-dioxoisoindol-2-yl) cyclobutanecarboxylate

C13H11NO4 — CID 154719775

IUPAC(1,3-dioxoisoindol-2-yl) cyclobutanecarboxylate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)C1CCC1
InChIInChI=1S/C13H11NO4/c15-11-9-6-1-2-7-10(9)12(16)14(11)18-13(17)8-4-3-5-8/h1-2,6-8H,3-5H2
InChIKeyLHNCFRQUPDDSEO-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.54
Rot. Bonds2

About (1,3-dioxoisoindol-2-yl) cyclobutanecarboxylate

(1,3-dioxoisoindol-2-yl) cyclobutanecarboxylate (PubChem CID 154719775) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) cyclobutanecarboxylate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) cyclobutanecarboxylate
PubChem CID154719775
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name(1,3-dioxoisoindol-2-yl) cyclobutanecarboxylate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)C1CCC1
InChIInChI=1S/C13H11NO4/c15-11-9-6-1-2-7-10(9)12(16)14(11)18-13(17)8-4-3-5-8/h1-2,6-8H,3-5H2
InChIKeyLHNCFRQUPDDSEO-UHFFFAOYSA-N
XLogP1.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1,3-dioxoisoindol-2-yl) cyclobutanecarboxylate 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-dioxoisoindol-2-yl) cyclobutanecarboxylate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) cyclobutanecarboxylate (CID 154719775) is (1,3-dioxoisoindol-2-yl) cyclobutanecarboxylate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) cyclobutanecarboxylate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) cyclobutanecarboxylate is O=C(ON1C(=O)c2ccccc2C1=O)C1CCC1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) cyclobutanecarboxylate?
The InChIKey is LHNCFRQUPDDSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c15-11-9-6-1-2-7-10(9)12(16)14(11)18-13(17)8-4-3-5-8/h1-2,6-8H,3-5H2.
What are the key properties of (1,3-dioxoisoindol-2-yl) cyclobutanecarboxylate?
(1,3-dioxoisoindol-2-yl) cyclobutanecarboxylate has a molecular weight of 245.23 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) cyclobutanecarboxylate is sourced from PubChem (CID 154719775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).