4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate

C7H5O3- — CID 22119104

IUPAC4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILESO=C([O-])C1C2C=CC(=O)C21
InChIInChI=1S/C7H6O3/c8-4-2-1-3-5(4)6(3)7(9)10/h1-3,5-6H,(H,9,10)/p-1
InChIKeyJBPOZANHTUTRKU-UHFFFAOYSA-M
MW137.11 g/mol
LogP-1.26
Rot. Bonds1

About 4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate

4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate (PubChem CID 22119104) has the molecular formula C7H5O3- and a molecular weight of 137.11 g/mol. Its IUPAC name is 4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate.

Molecular Properties

Compound Name4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
PubChem CID22119104
Molecular FormulaC7H5O3-
Molecular Weight137.11 g/mol
Exact Mass137.02
IUPAC Name4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
SMILESO=C([O-])C1C2C=CC(=O)C21
InChIInChI=1S/C7H6O3/c8-4-2-1-3-5(4)6(3)7(9)10/h1-3,5-6H,(H,9,10)/p-1
InChIKeyJBPOZANHTUTRKU-UHFFFAOYSA-M
XLogP-1.26
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.11
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
The IUPAC name of 4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate (CID 22119104) is 4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate.
What is the SMILES notation for 4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
The canonical SMILES for 4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate is O=C([O-])C1C2C=CC(=O)C21.
What is the InChIKey of 4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
The InChIKey is JBPOZANHTUTRKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O3/c8-4-2-1-3-5(4)6(3)7(9)10/h1-3,5-6H,(H,9,10)/p-1.
What are the key properties of 4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate?
4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate has a molecular weight of 137.11 g/mol, XLogP of -1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate is sourced from PubChem (CID 22119104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).