1-bromo-4-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylic acid

C6H5BrO4 — CID 2829679

IUPAC1-bromo-4-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1C2C(=O)OCC12Br
InChIInChI=1S/C6H5BrO4/c7-6-1-11-5(10)3(6)2(6)4(8)9/h2-3H,1H2,(H,8,9)
InChIKeySCANVLCIISWUFR-UHFFFAOYSA-N
MW221.01 g/mol
LogP0.01
Rot. Bonds1

About 1-bromo-4-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylic acid

1-bromo-4-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 2829679) has the molecular formula C6H5BrO4 and a molecular weight of 221.01 g/mol. Its IUPAC name is 1-bromo-4-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name1-bromo-4-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID2829679
Molecular FormulaC6H5BrO4
Molecular Weight221.01 g/mol
Exact Mass219.94
IUPAC Name1-bromo-4-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1C2C(=O)OCC12Br
InChIInChI=1S/C6H5BrO4/c7-6-1-11-5(10)3(6)2(6)4(8)9/h2-3H,1H2,(H,8,9)
InChIKeySCANVLCIISWUFR-UHFFFAOYSA-N
XLogP0.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.01
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 1-bromo-4-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylic acid (CID 2829679) is 1-bromo-4-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 1-bromo-4-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 1-bromo-4-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylic acid is O=C(O)C1C2C(=O)OCC12Br.
What is the InChIKey of 1-bromo-4-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is SCANVLCIISWUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO4/c7-6-1-11-5(10)3(6)2(6)4(8)9/h2-3H,1H2,(H,8,9).
What are the key properties of 1-bromo-4-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylic acid?
1-bromo-4-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 221.01 g/mol, XLogP of 0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-oxo-3-oxabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 2829679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).