1-(4-bromophenyl)-3-oxabicyclo[4.1.0]heptan-2-one

C12H11BrO2 — CID 132576787

IUPAC1-(4-bromophenyl)-3-oxabicyclo[4.1.0]heptan-2-one
SMILESO=C1OCCC2CC12c1ccc(Br)cc1
InChIInChI=1S/C12H11BrO2/c13-10-3-1-8(2-4-10)12-7-9(12)5-6-15-11(12)14/h1-4,9H,5-7H2
InChIKeyLDORVNXRNSNXFV-UHFFFAOYSA-N
MW267.12 g/mol
LogP2.65
Rot. Bonds1

About 1-(4-bromophenyl)-3-oxabicyclo[4.1.0]heptan-2-one

1-(4-bromophenyl)-3-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 132576787) has the molecular formula C12H11BrO2 and a molecular weight of 267.12 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-oxabicyclo[4.1.0]heptan-2-one
PubChem CID132576787
Molecular FormulaC12H11BrO2
Molecular Weight267.12 g/mol
Exact Mass265.99
IUPAC Name1-(4-bromophenyl)-3-oxabicyclo[4.1.0]heptan-2-one
SMILESO=C1OCCC2CC12c1ccc(Br)cc1
InChIInChI=1S/C12H11BrO2/c13-10-3-1-8(2-4-10)12-7-9(12)5-6-15-11(12)14/h1-4,9H,5-7H2
InChIKeyLDORVNXRNSNXFV-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-bromophenyl)-3-oxabicyclo[4.1.0]heptan-2-one 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 1-(4-bromophenyl)-3-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 1-(4-bromophenyl)-3-oxabicyclo[4.1.0]heptan-2-one (CID 132576787) is 1-(4-bromophenyl)-3-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 1-(4-bromophenyl)-3-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 1-(4-bromophenyl)-3-oxabicyclo[4.1.0]heptan-2-one is O=C1OCCC2CC12c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is LDORVNXRNSNXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2/c13-10-3-1-8(2-4-10)12-7-9(12)5-6-15-11(12)14/h1-4,9H,5-7H2.
What are the key properties of 1-(4-bromophenyl)-3-oxabicyclo[4.1.0]heptan-2-one?
1-(4-bromophenyl)-3-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 267.12 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 132576787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).