2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid

C17H11NO6 — CID 787228

IUPAC2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1
InChIInChI=1S/C17H11NO6/c1-9(19)24-12-4-2-3-11(8-12)18-15(20)13-6-5-10(17(22)23)7-14(13)16(18)21/h2-8H,1H3,(H,22,23)
InChIKeyRSVHIDOIFGIWQG-UHFFFAOYSA-N
MW325.28 g/mol
LogP2.11
Rot. Bonds3

About 2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid

2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 787228) has the molecular formula C17H11NO6 and a molecular weight of 325.28 g/mol. Its IUPAC name is 2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID787228
Molecular FormulaC17H11NO6
Molecular Weight325.28 g/mol
Exact Mass325.06
IUPAC Name2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1
InChIInChI=1S/C17H11NO6/c1-9(19)24-12-4-2-3-11(8-12)18-15(20)13-6-5-10(17(22)23)7-14(13)16(18)21/h2-8H,1H3,(H,22,23)
InChIKeyRSVHIDOIFGIWQG-UHFFFAOYSA-N
XLogP2.11
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid (CID 787228) is 2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid is CC(=O)Oc1cccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1.
What is the InChIKey of 2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is RSVHIDOIFGIWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO6/c1-9(19)24-12-4-2-3-11(8-12)18-15(20)13-6-5-10(17(22)23)7-14(13)16(18)21/h2-8H,1H3,(H,22,23).
What are the key properties of 2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 325.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyloxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 787228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).