2-acetyloxy-5-(2,5-dioxopyrrol-1-yl)benzoic acid

C13H9NO6 — CID 10826230

IUPAC2-acetyloxy-5-(2,5-dioxopyrrol-1-yl)benzoic acid
SMILESCC(=O)Oc1ccc(N2C(=O)C=CC2=O)cc1C(=O)O
InChIInChI=1S/C13H9NO6/c1-7(15)20-10-3-2-8(6-9(10)13(18)19)14-11(16)4-5-12(14)17/h2-6H,1H3,(H,18,19)
InChIKeyPILZTBLGUWIKLF-UHFFFAOYSA-N
MW275.22 g/mol
LogP0.74
Rot. Bonds3

About 2-acetyloxy-5-(2,5-dioxopyrrol-1-yl)benzoic acid

2-acetyloxy-5-(2,5-dioxopyrrol-1-yl)benzoic acid (PubChem CID 10826230) has the molecular formula C13H9NO6 and a molecular weight of 275.22 g/mol. Its IUPAC name is 2-acetyloxy-5-(2,5-dioxopyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-acetyloxy-5-(2,5-dioxopyrrol-1-yl)benzoic acid
PubChem CID10826230
Molecular FormulaC13H9NO6
Molecular Weight275.22 g/mol
Exact Mass275.04
IUPAC Name2-acetyloxy-5-(2,5-dioxopyrrol-1-yl)benzoic acid
SMILESCC(=O)Oc1ccc(N2C(=O)C=CC2=O)cc1C(=O)O
InChIInChI=1S/C13H9NO6/c1-7(15)20-10-3-2-8(6-9(10)13(18)19)14-11(16)4-5-12(14)17/h2-6H,1H3,(H,18,19)
InChIKeyPILZTBLGUWIKLF-UHFFFAOYSA-N
XLogP0.74
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 50.74
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-acetyloxy-5-(2,5-dioxopyrrol-1-yl)benzoic acid?
The IUPAC name of 2-acetyloxy-5-(2,5-dioxopyrrol-1-yl)benzoic acid (CID 10826230) is 2-acetyloxy-5-(2,5-dioxopyrrol-1-yl)benzoic acid.
What is the SMILES notation for 2-acetyloxy-5-(2,5-dioxopyrrol-1-yl)benzoic acid?
The canonical SMILES for 2-acetyloxy-5-(2,5-dioxopyrrol-1-yl)benzoic acid is CC(=O)Oc1ccc(N2C(=O)C=CC2=O)cc1C(=O)O.
What is the InChIKey of 2-acetyloxy-5-(2,5-dioxopyrrol-1-yl)benzoic acid?
The InChIKey is PILZTBLGUWIKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO6/c1-7(15)20-10-3-2-8(6-9(10)13(18)19)14-11(16)4-5-12(14)17/h2-6H,1H3,(H,18,19).
What are the key properties of 2-acetyloxy-5-(2,5-dioxopyrrol-1-yl)benzoic acid?
2-acetyloxy-5-(2,5-dioxopyrrol-1-yl)benzoic acid has a molecular weight of 275.22 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-5-(2,5-dioxopyrrol-1-yl)benzoic acid is sourced from PubChem (CID 10826230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).