[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate

C16H15NO4 — CID 2925280

IUPAC[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C16H15NO4/c1-10(18)21-12-6-4-5-11(9-12)17-15(19)13-7-2-3-8-14(13)16(17)20/h2-6,9,13-14H,7-8H2,1H3
InChIKeyUCYMTYHDIDKTAA-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.07
Rot. Bonds2

About [3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate

[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate (PubChem CID 2925280) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is [3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate
PubChem CID2925280
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(N2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C16H15NO4/c1-10(18)21-12-6-4-5-11(9-12)17-15(19)13-7-2-3-8-14(13)16(17)20/h2-6,9,13-14H,7-8H2,1H3
InChIKeyUCYMTYHDIDKTAA-UHFFFAOYSA-N
XLogP2.07
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate?
The IUPAC name of [3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate (CID 2925280) is [3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate.
What is the SMILES notation for [3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate?
The canonical SMILES for [3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate is CC(=O)Oc1cccc(N2C(=O)C3CC=CCC3C2=O)c1.
What is the InChIKey of [3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate?
The InChIKey is UCYMTYHDIDKTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-10(18)21-12-6-4-5-11(9-12)17-15(19)13-7-2-3-8-14(13)16(17)20/h2-6,9,13-14H,7-8H2,1H3.
What are the key properties of [3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate?
[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate has a molecular weight of 285.30 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] acetate is sourced from PubChem (CID 2925280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).