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

C11H13NO4 — CID 23274303

IUPAC(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl acetate
SMILESCC(=O)OCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C11H13NO4/c1-7(13)16-6-12-10(14)8-4-2-3-5-9(8)11(12)15/h2-3,8-9H,4-6H2,1H3
InChIKeyHXXKOUGHEFSPOI-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.46
Rot. Bonds2

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

(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl acetate (PubChem CID 23274303) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl acetate.

Molecular Properties

Compound Name(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl acetate
PubChem CID23274303
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl acetate
SMILESCC(=O)OCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C11H13NO4/c1-7(13)16-6-12-10(14)8-4-2-3-5-9(8)11(12)15/h2-3,8-9H,4-6H2,1H3
InChIKeyHXXKOUGHEFSPOI-UHFFFAOYSA-N
XLogP0.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.46
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 (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl acetate?
The IUPAC name of (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl acetate (CID 23274303) is (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl acetate.
What is the SMILES notation for (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl acetate?
The canonical SMILES for (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl acetate is CC(=O)OCN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl acetate?
The InChIKey is HXXKOUGHEFSPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-7(13)16-6-12-10(14)8-4-2-3-5-9(8)11(12)15/h2-3,8-9H,4-6H2,1H3.
What are the key properties of (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl acetate?
(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl acetate has a molecular weight of 223.23 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl acetate is sourced from PubChem (CID 23274303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).