2-(1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate

C13H15NO4 — CID 141279360

IUPAC2-(1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCC12C=CCCC1C(=O)NC2=O
InChIInChI=1S/C13H15NO4/c1-2-10(15)18-8-7-13-6-4-3-5-9(13)11(16)14-12(13)17/h2,4,6,9H,1,3,5,7-8H2,(H,14,16,17)
InChIKeyZVQBWUGQFCXJHP-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.71
Rot. Bonds4

About 2-(1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate

2-(1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate (PubChem CID 141279360) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-(1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate.

Molecular Properties

Compound Name2-(1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate
PubChem CID141279360
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-(1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate
SMILESC=CC(=O)OCCC12C=CCCC1C(=O)NC2=O
InChIInChI=1S/C13H15NO4/c1-2-10(15)18-8-7-13-6-4-3-5-9(13)11(16)14-12(13)17/h2,4,6,9H,1,3,5,7-8H2,(H,14,16,17)
InChIKeyZVQBWUGQFCXJHP-UHFFFAOYSA-N
XLogP0.71
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate?
The IUPAC name of 2-(1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate (CID 141279360) is 2-(1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate.
What is the SMILES notation for 2-(1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate?
The canonical SMILES for 2-(1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate is C=CC(=O)OCCC12C=CCCC1C(=O)NC2=O.
What is the InChIKey of 2-(1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate?
The InChIKey is ZVQBWUGQFCXJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-10(15)18-8-7-13-6-4-3-5-9(13)11(16)14-12(13)17/h2,4,6,9H,1,3,5,7-8H2,(H,14,16,17).
What are the key properties of 2-(1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate?
2-(1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate has a molecular weight of 249.27 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-7,7a-dihydro-6H-isoindol-3a-yl)ethyl prop-2-enoate is sourced from PubChem (CID 141279360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).