prop-2-enyl 2-(1,3-dioxoisoindol-2-yl)acetate

C13H11NO4 — CID 2247907

IUPACprop-2-enyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESC=CCOC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11NO4/c1-2-7-18-11(15)8-14-12(16)9-5-3-4-6-10(9)13(14)17/h2-6H,1,7-8H2
InChIKeyZTCPHGMXIAGWGA-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.01
Rot. Bonds4

About prop-2-enyl 2-(1,3-dioxoisoindol-2-yl)acetate

prop-2-enyl 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 2247907) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is prop-2-enyl 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID2247907
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Nameprop-2-enyl 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESC=CCOC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H11NO4/c1-2-7-18-11(15)8-14-12(16)9-5-3-4-6-10(9)13(14)17/h2-6H,1,7-8H2
InChIKeyZTCPHGMXIAGWGA-UHFFFAOYSA-N
XLogP1.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of prop-2-enyl 2-(1,3-dioxoisoindol-2-yl)acetate (CID 2247907) is prop-2-enyl 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for prop-2-enyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for prop-2-enyl 2-(1,3-dioxoisoindol-2-yl)acetate is C=CCOC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of prop-2-enyl 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is ZTCPHGMXIAGWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c1-2-7-18-11(15)8-14-12(16)9-5-3-4-6-10(9)13(14)17/h2-6H,1,7-8H2.
What are the key properties of prop-2-enyl 2-(1,3-dioxoisoindol-2-yl)acetate?
prop-2-enyl 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 245.23 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 2247907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).