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

C7H5ClO3 — CID 140971255

IUPAC5-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESO=C(O)C12C=CC=C(Cl)C1O2
InChIInChI=1S/C7H5ClO3/c8-4-2-1-3-7(6(9)10)5(4)11-7/h1-3,5H,(H,9,10)
InChIKeyJCIKTXFVEJMGOM-UHFFFAOYSA-N
MW172.57 g/mol
LogP0.90
Rot. Bonds1

About 5-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid

5-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (PubChem CID 140971255) has the molecular formula C7H5ClO3 and a molecular weight of 172.57 g/mol. Its IUPAC name is 5-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
PubChem CID140971255
Molecular FormulaC7H5ClO3
Molecular Weight172.57 g/mol
Exact Mass171.99
IUPAC Name5-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid
SMILESO=C(O)C12C=CC=C(Cl)C1O2
InChIInChI=1S/C7H5ClO3/c8-4-2-1-3-7(6(9)10)5(4)11-7/h1-3,5H,(H,9,10)
InChIKeyJCIKTXFVEJMGOM-UHFFFAOYSA-N
XLogP0.90
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.57
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The IUPAC name of 5-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid (CID 140971255) is 5-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 5-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The canonical SMILES for 5-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is O=C(O)C12C=CC=C(Cl)C1O2.
What is the InChIKey of 5-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
The InChIKey is JCIKTXFVEJMGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO3/c8-4-2-1-3-7(6(9)10)5(4)11-7/h1-3,5H,(H,9,10).
What are the key properties of 5-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid?
5-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid has a molecular weight of 172.57 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 140971255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).