2-(2-acetyloxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid

C18H13NO6 — CID 869759

IUPAC2-(2-acetyloxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCC(=O)Oc1ccc(C)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C18H13NO6/c1-9-3-6-15(25-10(2)20)14(7-9)19-16(21)12-5-4-11(18(23)24)8-13(12)17(19)22/h3-8H,1-2H3,(H,23,24)
InChIKeyFCPISICMMKLKHB-UHFFFAOYSA-N
MW339.30 g/mol
LogP2.42
Rot. Bonds3

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

2-(2-acetyloxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid (PubChem CID 869759) has the molecular formula C18H13NO6 and a molecular weight of 339.30 g/mol. Its IUPAC name is 2-(2-acetyloxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-acetyloxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
PubChem CID869759
Molecular FormulaC18H13NO6
Molecular Weight339.30 g/mol
Exact Mass339.07
IUPAC Name2-(2-acetyloxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
SMILESCC(=O)Oc1ccc(C)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O
InChIInChI=1S/C18H13NO6/c1-9-3-6-15(25-10(2)20)14(7-9)19-16(21)12-5-4-11(18(23)24)8-13(12)17(19)22/h3-8H,1-2H3,(H,23,24)
InChIKeyFCPISICMMKLKHB-UHFFFAOYSA-N
XLogP2.42
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 52.42
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-(2-acetyloxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The IUPAC name of 2-(2-acetyloxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid (CID 869759) is 2-(2-acetyloxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid.
What is the SMILES notation for 2-(2-acetyloxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The canonical SMILES for 2-(2-acetyloxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid is CC(=O)Oc1ccc(C)cc1N1C(=O)c2ccc(C(=O)O)cc2C1=O.
What is the InChIKey of 2-(2-acetyloxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
The InChIKey is FCPISICMMKLKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO6/c1-9-3-6-15(25-10(2)20)14(7-9)19-16(21)12-5-4-11(18(23)24)8-13(12)17(19)22/h3-8H,1-2H3,(H,23,24).
What are the key properties of 2-(2-acetyloxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid?
2-(2-acetyloxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid has a molecular weight of 339.30 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyloxy-5-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid is sourced from PubChem (CID 869759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).