6-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

C7H4ClFO3 — CID 169086023

IUPAC6-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESO=C(O)C12C=CC(F)=CC1(Cl)O2
InChIInChI=1S/C7H4ClFO3/c8-7-3-4(9)1-2-6(7,12-7)5(10)11/h1-3H,(H,10,11)
InChIKeyLIAAVAZKWNYUBU-UHFFFAOYSA-N
MW190.56 g/mol
LogP1.20
Rot. Bonds1

About 6-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

6-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (PubChem CID 169086023) has the molecular formula C7H4ClFO3 and a molecular weight of 190.56 g/mol. Its IUPAC name is 6-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
PubChem CID169086023
Molecular FormulaC7H4ClFO3
Molecular Weight190.56 g/mol
Exact Mass189.98
IUPAC Name6-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESO=C(O)C12C=CC(F)=CC1(Cl)O2
InChIInChI=1S/C7H4ClFO3/c8-7-3-4(9)1-2-6(7,12-7)5(10)11/h1-3H,(H,10,11)
InChIKeyLIAAVAZKWNYUBU-UHFFFAOYSA-N
XLogP1.20
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.56
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene-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 6-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (CID 169086023) is 6-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is O=C(O)C12C=CC(F)=CC1(Cl)O2.
What is the InChIKey of 6-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The InChIKey is LIAAVAZKWNYUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClFO3/c8-7-3-4(9)1-2-6(7,12-7)5(10)11/h1-3H,(H,10,11).
What are the key properties of 6-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
6-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid has a molecular weight of 190.56 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-fluoro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 169086023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).