2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid

C6H6O4 — CID 10877211

IUPAC2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESO=C(O)C12CC1COC2=O
InChIInChI=1S/C6H6O4/c7-4(8)6-1-3(6)2-10-5(6)9/h3H,1-2H2,(H,7,8)
InChIKeyRKCOIOGKMBDSEO-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.37
Rot. Bonds1

About 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid

2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 10877211) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID10877211
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESO=C(O)C12CC1COC2=O
InChIInChI=1S/C6H6O4/c7-4(8)6-1-3(6)2-10-5(6)9/h3H,1-2H2,(H,7,8)
InChIKeyRKCOIOGKMBDSEO-UHFFFAOYSA-N
XLogP-0.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-oxo-3-oxabicyclo[3.1.0]hexane-1-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 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid (CID 10877211) is 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid is O=C(O)C12CC1COC2=O.
What is the InChIKey of 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is RKCOIOGKMBDSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c7-4(8)6-1-3(6)2-10-5(6)9/h3H,1-2H2,(H,7,8).
What are the key properties of 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid?
2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 142.11 g/mol, XLogP of -0.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 10877211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).