5-formylbicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid

C10H6O3 — CID 57052182

IUPAC5-formylbicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid
SMILESO=Cc1ccc(C(=O)O)c2c1C=C2
InChIInChI=1S/C10H6O3/c11-5-6-1-2-9(10(12)13)8-4-3-7(6)8/h1-5H,(H,12,13)
InChIKeyDGMXSODMBIFYIR-UHFFFAOYSA-N
MW174.16 g/mol
LogP1.68
Rot. Bonds2

About 5-formylbicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid

5-formylbicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid (PubChem CID 57052182) has the molecular formula C10H6O3 and a molecular weight of 174.16 g/mol. Its IUPAC name is 5-formylbicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid.

Molecular Properties

Compound Name5-formylbicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid
PubChem CID57052182
Molecular FormulaC10H6O3
Molecular Weight174.16 g/mol
Exact Mass174.03
IUPAC Name5-formylbicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid
SMILESO=Cc1ccc(C(=O)O)c2c1C=C2
InChIInChI=1S/C10H6O3/c11-5-6-1-2-9(10(12)13)8-4-3-7(6)8/h1-5H,(H,12,13)
InChIKeyDGMXSODMBIFYIR-UHFFFAOYSA-N
XLogP1.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-formylbicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-formylbicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid?
The IUPAC name of 5-formylbicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid (CID 57052182) is 5-formylbicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid.
What is the SMILES notation for 5-formylbicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid?
The canonical SMILES for 5-formylbicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid is O=Cc1ccc(C(=O)O)c2c1C=C2.
What is the InChIKey of 5-formylbicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid?
The InChIKey is DGMXSODMBIFYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O3/c11-5-6-1-2-9(10(12)13)8-4-3-7(6)8/h1-5H,(H,12,13).
What are the key properties of 5-formylbicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid?
5-formylbicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid has a molecular weight of 174.16 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formylbicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid is sourced from PubChem (CID 57052182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).