(2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl) acetate

C12H15NO4 — CID 101012158

IUPAC(2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl) acetate
SMILESCCN1C(=O)C2CC=CC(OC(C)=O)C2C1=O
InChIInChI=1S/C12H15NO4/c1-3-13-11(15)8-5-4-6-9(17-7(2)14)10(8)12(13)16/h4,6,8-10H,3,5H2,1-2H3
InChIKeyGGFAQXNSDBIJMF-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.50
Rot. Bonds2

About (2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl) acetate

(2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl) acetate (PubChem CID 101012158) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl) acetate.

Molecular Properties

Compound Name(2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl) acetate
PubChem CID101012158
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl) acetate
SMILESCCN1C(=O)C2CC=CC(OC(C)=O)C2C1=O
InChIInChI=1S/C12H15NO4/c1-3-13-11(15)8-5-4-6-9(17-7(2)14)10(8)12(13)16/h4,6,8-10H,3,5H2,1-2H3
InChIKeyGGFAQXNSDBIJMF-UHFFFAOYSA-N
XLogP0.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.50
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 (2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl) acetate?
The IUPAC name of (2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl) acetate (CID 101012158) is (2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl) acetate.
What is the SMILES notation for (2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl) acetate?
The canonical SMILES for (2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl) acetate is CCN1C(=O)C2CC=CC(OC(C)=O)C2C1=O.
What is the InChIKey of (2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl) acetate?
The InChIKey is GGFAQXNSDBIJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-13-11(15)8-5-4-6-9(17-7(2)14)10(8)12(13)16/h4,6,8-10H,3,5H2,1-2H3.
What are the key properties of (2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl) acetate?
(2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl) acetate has a molecular weight of 237.25 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl) acetate is sourced from PubChem (CID 101012158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).