2-(5H-benzo[7]annulen-5-yloxy)-2-oxoacetic acid

C13H10O4 — CID 67025356

IUPAC2-(5H-benzo[7]annulen-5-yloxy)-2-oxoacetic acid
SMILESO=C(O)C(=O)OC1C=CC=Cc2ccccc21
InChIInChI=1S/C13H10O4/c14-12(15)13(16)17-11-8-4-2-6-9-5-1-3-7-10(9)11/h1-8,11H,(H,14,15)
InChIKeyAIYPPPMBGKWYOD-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.94
Rot. Bonds1

About 2-(5H-benzo[7]annulen-5-yloxy)-2-oxoacetic acid

2-(5H-benzo[7]annulen-5-yloxy)-2-oxoacetic acid (PubChem CID 67025356) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-(5H-benzo[7]annulen-5-yloxy)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5H-benzo[7]annulen-5-yloxy)-2-oxoacetic acid
PubChem CID67025356
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Name2-(5H-benzo[7]annulen-5-yloxy)-2-oxoacetic acid
SMILESO=C(O)C(=O)OC1C=CC=Cc2ccccc21
InChIInChI=1S/C13H10O4/c14-12(15)13(16)17-11-8-4-2-6-9-5-1-3-7-10(9)11/h1-8,11H,(H,14,15)
InChIKeyAIYPPPMBGKWYOD-UHFFFAOYSA-N
XLogP1.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5H-benzo[7]annulen-5-yloxy)-2-oxoacetic acid?
The IUPAC name of 2-(5H-benzo[7]annulen-5-yloxy)-2-oxoacetic acid (CID 67025356) is 2-(5H-benzo[7]annulen-5-yloxy)-2-oxoacetic acid.
What is the SMILES notation for 2-(5H-benzo[7]annulen-5-yloxy)-2-oxoacetic acid?
The canonical SMILES for 2-(5H-benzo[7]annulen-5-yloxy)-2-oxoacetic acid is O=C(O)C(=O)OC1C=CC=Cc2ccccc21.
What is the InChIKey of 2-(5H-benzo[7]annulen-5-yloxy)-2-oxoacetic acid?
The InChIKey is AIYPPPMBGKWYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4/c14-12(15)13(16)17-11-8-4-2-6-9-5-1-3-7-10(9)11/h1-8,11H,(H,14,15).
What are the key properties of 2-(5H-benzo[7]annulen-5-yloxy)-2-oxoacetic acid?
2-(5H-benzo[7]annulen-5-yloxy)-2-oxoacetic acid has a molecular weight of 230.22 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5H-benzo[7]annulen-5-yloxy)-2-oxoacetic acid is sourced from PubChem (CID 67025356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).