2-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene

C6H5BrO — CID 3036760

IUPAC2-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESBrC1=CC=CC2OC12
InChIInChI=1S/C6H5BrO/c7-4-2-1-3-5-6(4)8-5/h1-3,5-6H
InChIKeyRLBVUCNBWFGERE-UHFFFAOYSA-N
MW173.01 g/mol
LogP1.60
Rot. Bonds

About 2-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene

2-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 3036760) has the molecular formula C6H5BrO and a molecular weight of 173.01 g/mol. Its IUPAC name is 2-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name2-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene
PubChem CID3036760
Molecular FormulaC6H5BrO
Molecular Weight173.01 g/mol
Exact Mass171.95
IUPAC Name2-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene
SMILESBrC1=CC=CC2OC12
InChIInChI=1S/C6H5BrO/c7-4-2-1-3-5-6(4)8-5/h1-3,5-6H
InChIKeyRLBVUCNBWFGERE-UHFFFAOYSA-N
XLogP1.60
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.01
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene 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-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 2-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene (CID 3036760) is 2-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 2-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 2-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene is BrC1=CC=CC2OC12.
What is the InChIKey of 2-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is RLBVUCNBWFGERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrO/c7-4-2-1-3-5-6(4)8-5/h1-3,5-6H.
What are the key properties of 2-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene?
2-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 173.01 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 3036760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).