3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;ethyl prop-2-enoate

C13H19NO4 — CID 67103551

IUPAC3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;ethyl prop-2-enoate
SMILESC=CC(=O)OCC.O=C1NC(=O)C2CCCCC12
InChIInChI=1S/C8H11NO2.C5H8O2/c10-7-5-3-1-2-4-6(5)8(11)9-7;1-3-5(6)7-4-2/h5-6H,1-4H2,(H,9,10,11);3H,1,4H2,2H3
InChIKeyXFFRBHGLJSLAIF-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.18
Rot. Bonds2

About 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;ethyl prop-2-enoate

3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;ethyl prop-2-enoate (PubChem CID 67103551) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;ethyl prop-2-enoate.

Molecular Properties

Compound Name3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;ethyl prop-2-enoate
PubChem CID67103551
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;ethyl prop-2-enoate
SMILESC=CC(=O)OCC.O=C1NC(=O)C2CCCCC12
InChIInChI=1S/C8H11NO2.C5H8O2/c10-7-5-3-1-2-4-6(5)8(11)9-7;1-3-5(6)7-4-2/h5-6H,1-4H2,(H,9,10,11);3H,1,4H2,2H3
InChIKeyXFFRBHGLJSLAIF-UHFFFAOYSA-N
XLogP1.18
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;ethyl prop-2-enoate?
The IUPAC name of 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;ethyl prop-2-enoate (CID 67103551) is 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;ethyl prop-2-enoate.
What is the SMILES notation for 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;ethyl prop-2-enoate?
The canonical SMILES for 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;ethyl prop-2-enoate is C=CC(=O)OCC.O=C1NC(=O)C2CCCCC12.
What is the InChIKey of 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;ethyl prop-2-enoate?
The InChIKey is XFFRBHGLJSLAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2.C5H8O2/c10-7-5-3-1-2-4-6(5)8(11)9-7;1-3-5(6)7-4-2/h5-6H,1-4H2,(H,9,10,11);3H,1,4H2,2H3.
What are the key properties of 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;ethyl prop-2-enoate?
3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;ethyl prop-2-enoate has a molecular weight of 253.30 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;ethyl prop-2-enoate is sourced from PubChem (CID 67103551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).