(6E)-6-(bromomethylidene)-3-phenyloxan-2-one

C12H11BrO2 — CID 6505454

IUPAC(6E)-6-(bromomethylidene)-3-phenyloxan-2-one
SMILESO=C1O/C(=C/Br)CCC1c1ccccc1
InChIInChI=1S/C12H11BrO2/c13-8-10-6-7-11(12(14)15-10)9-4-2-1-3-5-9/h1-5,8,11H,6-7H2/b10-8+
InChIKeyMLLMZYDZKVEZEP-CSKARUKUSA-N
MW267.12 g/mol
LogP3.34
Rot. Bonds1

About (6E)-6-(bromomethylidene)-3-phenyloxan-2-one

(6E)-6-(bromomethylidene)-3-phenyloxan-2-one (PubChem CID 6505454) has the molecular formula C12H11BrO2 and a molecular weight of 267.12 g/mol. Its IUPAC name is (6E)-6-(bromomethylidene)-3-phenyloxan-2-one.

Molecular Properties

Compound Name(6E)-6-(bromomethylidene)-3-phenyloxan-2-one
PubChem CID6505454
Molecular FormulaC12H11BrO2
Molecular Weight267.12 g/mol
Exact Mass265.99
IUPAC Name(6E)-6-(bromomethylidene)-3-phenyloxan-2-one
SMILESO=C1O/C(=C/Br)CCC1c1ccccc1
InChIInChI=1S/C12H11BrO2/c13-8-10-6-7-11(12(14)15-10)9-4-2-1-3-5-9/h1-5,8,11H,6-7H2/b10-8+
InChIKeyMLLMZYDZKVEZEP-CSKARUKUSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6E)-6-(bromomethylidene)-3-phenyloxan-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 (6E)-6-(bromomethylidene)-3-phenyloxan-2-one?
The IUPAC name of (6E)-6-(bromomethylidene)-3-phenyloxan-2-one (CID 6505454) is (6E)-6-(bromomethylidene)-3-phenyloxan-2-one.
What is the SMILES notation for (6E)-6-(bromomethylidene)-3-phenyloxan-2-one?
The canonical SMILES for (6E)-6-(bromomethylidene)-3-phenyloxan-2-one is O=C1O/C(=C/Br)CCC1c1ccccc1.
What is the InChIKey of (6E)-6-(bromomethylidene)-3-phenyloxan-2-one?
The InChIKey is MLLMZYDZKVEZEP-CSKARUKUSA-N. The full InChI is InChI=1S/C12H11BrO2/c13-8-10-6-7-11(12(14)15-10)9-4-2-1-3-5-9/h1-5,8,11H,6-7H2/b10-8+.
What are the key properties of (6E)-6-(bromomethylidene)-3-phenyloxan-2-one?
(6E)-6-(bromomethylidene)-3-phenyloxan-2-one has a molecular weight of 267.12 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-(bromomethylidene)-3-phenyloxan-2-one is sourced from PubChem (CID 6505454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).